(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide

C31H43N9O6S — CID 118721658

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C31H43N9O6S/c1-17(2)13-23(27(44)38-22(9-6-10-35-31(32)33)26(43)30-34-11-12-47-30)39-28(45)24(40-29(46)25(16-41)37-18(3)42)14-19-15-36-21-8-5-4-7-20(19)21/h4-5,7-8,11-12,15,17,22-25,36,41H,6,9-10,13-14,16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45)(H,40,46)(H4,32,33,35)/t22-,23-,24-,25-/m0/s1
InChIKeyPHPJWSFXNNRMES-QORCZRPOSA-N
MW669.81 g/mol
LogP0.10
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide (PubChem CID 118721658) has the molecular formula C31H43N9O6S and a molecular weight of 669.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
PubChem CID118721658
Molecular FormulaC31H43N9O6S
Molecular Weight669.81 g/mol
Exact Mass669.31
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C31H43N9O6S/c1-17(2)13-23(27(44)38-22(9-6-10-35-31(32)33)26(43)30-34-11-12-47-30)39-28(45)24(40-29(46)25(16-41)37-18(3)42)14-19-15-36-21-8-5-4-7-20(19)21/h4-5,7-8,11-12,15,17,22-25,36,41H,6,9-10,13-14,16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45)(H,40,46)(H4,32,33,35)/t22-,23-,24-,25-/m0/s1
InChIKeyPHPJWSFXNNRMES-QORCZRPOSA-N
XLogP0.10
TPSA246.78 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 50.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide (CID 118721658) is (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
The InChIKey is PHPJWSFXNNRMES-QORCZRPOSA-N. The full InChI is InChI=1S/C31H43N9O6S/c1-17(2)13-23(27(44)38-22(9-6-10-35-31(32)33)26(43)30-34-11-12-47-30)39-28(45)24(40-29(46)25(16-41)37-18(3)42)14-19-15-36-21-8-5-4-7-20(19)21/h4-5,7-8,11-12,15,17,22-25,36,41H,6,9-10,13-14,16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45)(H,40,46)(H4,32,33,35)/t22-,23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide has a molecular weight of 669.81 g/mol, XLogP of 0.10, 18 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 118721658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).