(2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid

C112H140N20O20 — CID 161091612

IUPAC(2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESN[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1.N[C@H](CC(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)O.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)N[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/4C28H35N5O5/c29-22(16-20-9-4-12-30-18-20)27(37)33-14-6-11-24(33)28(38)32-13-5-10-23(32)26(36)31-21(17-25(34)35)15-19-7-2-1-3-8-19;29-21(15-19-7-2-1-3-8-19)17-25(34)31-22(16-20-9-4-12-30-18-20)26(35)32-13-5-10-23(32)27(36)33-14-6-11-24(33)28(37)38;34-25(32-23(28(37)38)16-20-9-4-12-29-18-20)17-21(15-19-7-2-1-3-8-19)31-26(35)24-11-6-14-33(24)27(36)22-10-5-13-30-22;34-25(17-21(15-19-7-2-1-3-8-19)31-26(35)22-10-5-13-30-22)32-23(16-20-9-4-12-29-18-20)27(36)33-14-6-11-24(33)28(37)38/h1-4,7-9,12,18,21-24H,5-6,10-11,13-17,29H2,(H,31,36)(H,34,35);1-4,7-9,12,18,21-24H,5-6,10-11,13-17,29H2,(H,31,34)(H,37,38);2*1-4,7-9,12,18,21-24,30H,5-6,10-11,13-17H2,(H,31,35)(H,32,34)(H,37,38)/t4*21-,22-,23-,24-/m0000/s1
InChIKeyUHGGKFGIVLLBIT-AFIRECIRSA-N
MW2086.47 g/mol
LogP4.38
Rot. Bonds42

About (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid

(2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 161091612) has the molecular formula C112H140N20O20 and a molecular weight of 2086.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID161091612
Molecular FormulaC112H140N20O20
Molecular Weight2086.47 g/mol
Exact Mass2085.06
IUPAC Name(2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESN[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1.N[C@H](CC(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)O.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)N[C@@H](Cc1cccnc1)C(=O)O
InChIInChI=1S/4C28H35N5O5/c29-22(16-20-9-4-12-30-18-20)27(37)33-14-6-11-24(33)28(38)32-13-5-10-23(32)26(36)31-21(17-25(34)35)15-19-7-2-1-3-8-19;29-21(15-19-7-2-1-3-8-19)17-25(34)31-22(16-20-9-4-12-30-18-20)26(35)32-13-5-10-23(32)27(36)33-14-6-11-24(33)28(37)38;34-25(32-23(28(37)38)16-20-9-4-12-29-18-20)17-21(15-19-7-2-1-3-8-19)31-26(35)24-11-6-14-33(24)27(36)22-10-5-13-30-22;34-25(17-21(15-19-7-2-1-3-8-19)31-26(35)22-10-5-13-30-22)32-23(16-20-9-4-12-29-18-20)27(36)33-14-6-11-24(33)28(37)38/h1-4,7-9,12,18,21-24H,5-6,10-11,13-17,29H2,(H,31,36)(H,34,35);1-4,7-9,12,18,21-24H,5-6,10-11,13-17,29H2,(H,31,34)(H,37,38);2*1-4,7-9,12,18,21-24,30H,5-6,10-11,13-17H2,(H,31,35)(H,32,34)(H,37,38)/t4*21-,22-,23-,24-/m0000/s1
InChIKeyUHGGKFGIVLLBIT-AFIRECIRSA-N
XLogP4.38
TPSA573.32 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002086.47
LogP ≤ 54.38
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Analyze (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid with MolForge

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Related Compounds

Pwgf(CH2NH)wwfw
CID 44302261
(2R)-2-[[4-[[2-[2-[[2-[[1,7-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[2-[[1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-7-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]amino]ethyl-[2-[[1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-7-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]-7-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145948579
(2R)-2-[[4-[[2-[[2-[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]-[2-[[1,7-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]-7-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145949043
H-Lys-Lys-Trp-Trp-Lys-Trp-Trp-Lys-Lys-Trp-OH
CID 44272716
H-Lys-Leu-Trp-Lys-Lys-Trp-Ala-Lys-Lys-Trp-Leu-Lys-Leu-Trp-Lys-Ala-Trp-OH
CID 44272827
H-Lys-Trp-Lys-Trp-Lys-Trp-Lys-Trp-Lys-Trp-OH
CID 71625332
(2R)-2-[[4-[[2-[bis[2-[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]-7-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129903474
(2R)-2-[[4-[[2-[2-[bis[2-[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]amino]ethyl-[2-[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]-7-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129903475
(2R)-2-[[4-[[2-[2-[bis[2-[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]amino]ethyl-[2-[2-[bis[2-[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]amino]ethyl-[2-[[1,7-bis[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-2-oxoethyl]amino]ethyl]amino]acetyl]amino]-7-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[3-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129903477
(3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid;(3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-4-ylpropanoyl]amino]-4-phenylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 158437820
bis((3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid);bis(2,2,2-trifluoroacetic acid)
CID 158469608
(3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-4-(carbamoylamino)butanoyl]amino]-4-phenylbutanoic acid;(3R)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-5-phenylpentanoic acid;(3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid;(3S)-3-[[(2S)-2-[[(3S,8aS)-5-oxo-6-[(2-phenylacetyl)amino]-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-4-ylpropanoyl]amino]-4-phenylbutanoic acid;tetrakis(2,2,2-trifluoroacetic acid)
CID 158974321

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid (CID 161091612) is (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid is N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1.N[C@H](CC(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)O.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)N[C@@H](Cc1cccnc1)C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is UHGGKFGIVLLBIT-AFIRECIRSA-N. The full InChI is InChI=1S/4C28H35N5O5/c29-22(16-20-9-4-12-30-18-20)27(37)33-14-6-11-24(33)28(38)32-13-5-10-23(32)26(36)31-21(17-25(34)35)15-19-7-2-1-3-8-19;29-21(15-19-7-2-1-3-8-19)17-25(34)31-22(16-20-9-4-12-30-18-20)26(35)32-13-5-10-23(32)27(36)33-14-6-11-24(33)28(37)38;34-25(32-23(28(37)38)16-20-9-4-12-29-18-20)17-21(15-19-7-2-1-3-8-19)31-26(35)24-11-6-14-33(24)27(36)22-10-5-13-30-22;34-25(17-21(15-19-7-2-1-3-8-19)31-26(35)22-10-5-13-30-22)32-23(16-20-9-4-12-29-18-20)27(36)33-14-6-11-24(33)28(37)38/h1-4,7-9,12,18,21-24H,5-6,10-11,13-17,29H2,(H,31,36)(H,34,35);1-4,7-9,12,18,21-24H,5-6,10-11,13-17,29H2,(H,31,34)(H,37,38);2*1-4,7-9,12,18,21-24,30H,5-6,10-11,13-17H2,(H,31,35)(H,32,34)(H,37,38)/t4*21-,22-,23-,24-/m0000/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid?
(2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 2086.47 g/mol, XLogP of 4.38, 42 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carboxylic acid;(2S)-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 161091612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).