(2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid

C28H30N6O5S — CID 131977646

IUPAC(2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)c1cccc(Nc2ccccn2)c1)NC[C@H](NC(=O)[C@@H]1CCCN1Sc1ccccc1)C(=O)O
InChIInChI=1S/C28H30N6O5S/c35-25(18-31-26(36)19-8-6-9-20(16-19)32-24-13-4-5-14-29-24)30-17-22(28(38)39)33-27(37)23-12-7-15-34(23)40-21-10-2-1-3-11-21/h1-6,8-11,13-14,16,22-23H,7,12,15,17-18H2,(H,29,32)(H,30,35)(H,31,36)(H,33,37)(H,38,39)/t22-,23-/m0/s1
InChIKeyROAIDFAPUCTAKX-GOTSBHOMSA-N
MW562.65 g/mol
LogP2.41
Rot. Bonds12

About (2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 131977646) has the molecular formula C28H30N6O5S and a molecular weight of 562.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
PubChem CID131977646
Molecular FormulaC28H30N6O5S
Molecular Weight562.65 g/mol
Exact Mass562.20
IUPAC Name(2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
SMILESO=C(CNC(=O)c1cccc(Nc2ccccn2)c1)NC[C@H](NC(=O)[C@@H]1CCCN1Sc1ccccc1)C(=O)O
InChIInChI=1S/C28H30N6O5S/c35-25(18-31-26(36)19-8-6-9-20(16-19)32-24-13-4-5-14-29-24)30-17-22(28(38)39)33-27(37)23-12-7-15-34(23)40-21-10-2-1-3-11-21/h1-6,8-11,13-14,16,22-23H,7,12,15,17-18H2,(H,29,32)(H,30,35)(H,31,36)(H,33,37)(H,38,39)/t22-,23-/m0/s1
InChIKeyROAIDFAPUCTAKX-GOTSBHOMSA-N
XLogP2.41
TPSA152.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 131977640
2-[(2,6-dichlorobenzoyl)iminomethyl]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 156753655
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[[2-[[2-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 138611822
3-[(2-aminoacetyl)amino]-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 138611801
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-hydroxyphenyl)sulfanylpiperidine-2-carboxamide
CID 88587408
N-(cyclopropylmethyl)-3-[(6-phenylpyridazin-3-yl)amino]benzamide
CID 164589480
N-(cyclohexylmethyl)-3-[(6-phenylpyridazin-3-yl)amino]benzamide
CID 165128971
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 71754468
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-(hydrazinecarbonylamino)propanoic acid
CID 138611847
3-bromo-N-[2-oxo-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]ethyl]benzamide
CID 51923127
N-(2-methylpropyl)-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331360
benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen
CID 158777482

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 131977646) is (2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)c1cccc(Nc2ccccn2)c1)NC[C@H](NC(=O)[C@@H]1CCCN1Sc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is ROAIDFAPUCTAKX-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H30N6O5S/c35-25(18-31-26(36)19-8-6-9-20(16-19)32-24-13-4-5-14-29-24)30-17-22(28(38)39)33-27(37)23-12-7-15-34(23)40-21-10-2-1-3-11-21/h1-6,8-11,13-14,16,22-23H,7,12,15,17-18H2,(H,29,32)(H,30,35)(H,31,36)(H,33,37)(H,38,39)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?
(2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 562.65 g/mol, XLogP of 2.41, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]-3-[[2-[[3-(pyridin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 131977646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).