(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

C31H43N9O5S — CID 118720351

IUPAC(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C31H43N9O5S/c1-18(37-29(45)24(8-4-5-15-32)39-28(44)21(33)17-19-11-13-20(41)14-12-19)27(43)38-23(9-6-16-36-31(34)35)26(42)30-40-22-7-2-3-10-25(22)46-30/h2-3,7,10-14,18,21,23-24,41H,4-6,8-9,15-17,32-33H2,1H3,(H,37,45)(H,38,43)(H,39,44)(H4,34,35,36)/t18-,21-,23-,24-/m0/s1
InChIKeyYIQJMJSYXAKORA-OPEMAFOOSA-N
MW653.81 g/mol
LogP0.41
Rot. Bonds18

About (2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide (PubChem CID 118720351) has the molecular formula C31H43N9O5S and a molecular weight of 653.81 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
PubChem CID118720351
Molecular FormulaC31H43N9O5S
Molecular Weight653.81 g/mol
Exact Mass653.31
IUPAC Name(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
SMILESC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C31H43N9O5S/c1-18(37-29(45)24(8-4-5-15-32)39-28(44)21(33)17-19-11-13-20(41)14-12-19)27(43)38-23(9-6-16-36-31(34)35)26(42)30-40-22-7-2-3-10-25(22)46-30/h2-3,7,10-14,18,21,23-24,41H,4-6,8-9,15-17,32-33H2,1H3,(H,37,45)(H,38,43)(H,39,44)(H4,34,35,36)/t18-,21-,23-,24-/m0/s1
InChIKeyYIQJMJSYXAKORA-OPEMAFOOSA-N
XLogP0.41
TPSA253.93 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 50.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide 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)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide (CID 118720351) is (2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide is C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?
The InChIKey is YIQJMJSYXAKORA-OPEMAFOOSA-N. The full InChI is InChI=1S/C31H43N9O5S/c1-18(37-29(45)24(8-4-5-15-32)39-28(44)21(33)17-19-11-13-20(41)14-12-19)27(43)38-23(9-6-16-36-31(34)35)26(42)30-40-22-7-2-3-10-25(22)46-30/h2-3,7,10-14,18,21,23-24,41H,4-6,8-9,15-17,32-33H2,1H3,(H,37,45)(H,38,43)(H,39,44)(H4,34,35,36)/t18-,21-,23-,24-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?
(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 653.81 g/mol, XLogP of 0.41, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 118720351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).