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

C33H46N10O6S — CID 118721644

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C33H46N10O6S/c1-18(2)15-25(30(48)41-23(9-6-12-38-33(35)36)28(46)32-37-13-14-50-32)43-29(47)24(10-11-27(34)45)42-31(49)26(40-19(3)44)16-20-17-39-22-8-5-4-7-21(20)22/h4-5,7-8,13-14,17-18,23-26,39H,6,9-12,15-16H2,1-3H3,(H2,34,45)(H,40,44)(H,41,48)(H,42,49)(H,43,47)(H4,35,36,38)/t23-,24-,25-,26-/m0/s1
InChIKeyBSCYVKJQDUSMFJ-CQJMVLFOSA-N
MW710.86 g/mol
LogP0.37
Rot. Bonds20

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

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide (PubChem CID 118721644) has the molecular formula C33H46N10O6S and a molecular weight of 710.86 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
PubChem CID118721644
Molecular FormulaC33H46N10O6S
Molecular Weight710.86 g/mol
Exact Mass710.33
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C33H46N10O6S/c1-18(2)15-25(30(48)41-23(9-6-12-38-33(35)36)28(46)32-37-13-14-50-32)43-29(47)24(10-11-27(34)45)42-31(49)26(40-19(3)44)16-20-17-39-22-8-5-4-7-21(20)22/h4-5,7-8,13-14,17-18,23-26,39H,6,9-12,15-16H2,1-3H3,(H2,34,45)(H,40,44)(H,41,48)(H,42,49)(H,43,47)(H4,35,36,38)/t23-,24-,25-,26-/m0/s1
InChIKeyBSCYVKJQDUSMFJ-CQJMVLFOSA-N
XLogP0.37
TPSA269.64 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 50.37
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'}

Analyze (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide (CID 118721644) is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)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-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
The InChIKey is BSCYVKJQDUSMFJ-CQJMVLFOSA-N. The full InChI is InChI=1S/C33H46N10O6S/c1-18(2)15-25(30(48)41-23(9-6-12-38-33(35)36)28(46)32-37-13-14-50-32)43-29(47)24(10-11-27(34)45)42-31(49)26(40-19(3)44)16-20-17-39-22-8-5-4-7-21(20)22/h4-5,7-8,13-14,17-18,23-26,39H,6,9-12,15-16H2,1-3H3,(H2,34,45)(H,40,44)(H,41,48)(H,42,49)(H,43,47)(H4,35,36,38)/t23-,24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide?
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide has a molecular weight of 710.86 g/mol, XLogP of 0.37, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 118721644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).