(2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide

C38H44ClN9O6 — CID 16721068

IUPAC(2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@H](N=C(N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1
InChIInChI=1S/C38H44ClN9O6/c1-54-26-14-10-23(11-15-26)18-31(47-38(41)42)37(53)48-16-4-7-32(48)36(52)44-21-33(49)45-30(19-24-20-43-28-6-3-2-5-27(24)28)35(51)46-29(34(40)50)17-22-8-12-25(39)13-9-22/h2-3,5-6,8-15,20,29-32,43H,4,7,16-19,21H2,1H3,(H2,40,50)(H,44,52)(H,45,49)(H,46,51)(H4,41,42,47)/t29-,30-,31-,32+/m0/s1
InChIKeyGDPQVNYUWUCSIG-RTNMLALUSA-N
MW758.28 g/mol
LogP1.06
Rot. Bonds16

About (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide

(2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 16721068) has the molecular formula C38H44ClN9O6 and a molecular weight of 758.28 g/mol. Its IUPAC name is (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID16721068
Molecular FormulaC38H44ClN9O6
Molecular Weight758.28 g/mol
Exact Mass757.31
IUPAC Name(2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C[C@H](N=C(N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1
InChIInChI=1S/C38H44ClN9O6/c1-54-26-14-10-23(11-15-26)18-31(47-38(41)42)37(53)48-16-4-7-32(48)36(52)44-21-33(49)45-30(19-24-20-43-28-6-3-2-5-27(24)28)35(51)46-29(34(40)50)17-22-8-12-25(39)13-9-22/h2-3,5-6,8-15,20,29-32,43H,4,7,16-19,21H2,1H3,(H2,40,50)(H,44,52)(H,45,49)(H,46,51)(H4,41,42,47)/t29-,30-,31-,32+/m0/s1
InChIKeyGDPQVNYUWUCSIG-RTNMLALUSA-N
XLogP1.06
TPSA240.12 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.28
LogP ≤ 51.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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CID 5311430
Endomorphin 1
CID 5311080
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CID 9850771
Aptaa-lhrh
CID 25074888
H-Tyr-D-Ala-Gly-Phe-Pro-Leu-Trp-NH-Bzl
CID 24768353
Ac-RYYRWK-NH2
CID 9811889
c[L-Phe-D-pro-L-Tyr-D-trp]
CID 44583375
c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
4-amino-N-((S)-1-(((S)-3-(4-chlorophenyl)-1-(((S)-1-((2-(5-methoxy-1H-indol-3-yl)ethyl)amino)-1-oxo-3-(pyridin-4-yl)propan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl)butanamide
CID 122661600
N-[(R)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-phenyl-piperazin-1-yl)-acetamide
CID 9829083
N-[1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-cyclohexyl-piperazin-1-yl)-acetamide
CID 10698096

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide (CID 16721068) is (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide is COc1ccc(C[C@H](N=C(N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1.
What is the InChIKey of (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GDPQVNYUWUCSIG-RTNMLALUSA-N. The full InChI is InChI=1S/C38H44ClN9O6/c1-54-26-14-10-23(11-15-26)18-31(47-38(41)42)37(53)48-16-4-7-32(48)36(52)44-21-33(49)45-30(19-24-20-43-28-6-3-2-5-27(24)28)35(51)46-29(34(40)50)17-22-8-12-25(39)13-9-22/h2-3,5-6,8-15,20,29-32,43H,4,7,16-19,21H2,1H3,(H2,40,50)(H,44,52)(H,45,49)(H,46,51)(H4,41,42,47)/t29-,30-,31-,32+/m0/s1.
What are the key properties of (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
(2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 758.28 g/mol, XLogP of 1.06, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[[(2S)-1-[[(2S)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-1-[(2S)-2-(diaminomethylideneamino)-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16721068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).