5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane

C72H97N11O13 — CID 157456193

IUPAC5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane
SMILESC.COc1ccc(CC(=O)[C@H](CCCCN)NC(=O)c2cc(CC(=O)[C@H](CCCCN)NC(=O)c3cc(CC(=O)[C@H](CCCCN)NC(=O)c4cc(CC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C71H93N11O13.CH4/c1-92-63-25-21-43(33-49(63)67(77)87)37-59(83)55(17-7-11-29-72)79-68(88)50-34-44(22-26-64(50)93-2)38-60(84)56(18-8-12-30-73)80-69(89)51-35-45(23-27-65(51)94-3)39-61(85)57(19-9-13-31-74)81-70(90)52-36-46(24-28-66(52)95-4)40-62(86)58(20-10-14-32-75)82-71(91)53(76)41-47-42-78-54-16-6-5-15-48(47)54;/h5-6,15-16,21-28,33-36,42,53,55-58,78H,7-14,17-20,29-32,37-41,72-76H2,1-4H3,(H2,77,87)(H,79,88)(H,80,89)(H,81,90)(H,82,91);1H4/t53-,55-,56-,57-,58-;/m0./s1
InChIKeyBTJQOOHTFFACDV-CCOLJDRGSA-N
MW1324.63 g/mol
LogP5.35
Rot. Bonds43

About 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane

5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane (PubChem CID 157456193) has the molecular formula C72H97N11O13 and a molecular weight of 1324.63 g/mol. Its IUPAC name is 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane.

Molecular Properties

Compound Name5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane
PubChem CID157456193
Molecular FormulaC72H97N11O13
Molecular Weight1324.63 g/mol
Exact Mass1323.73
IUPAC Name5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane
SMILESC.COc1ccc(CC(=O)[C@H](CCCCN)NC(=O)c2cc(CC(=O)[C@H](CCCCN)NC(=O)c3cc(CC(=O)[C@H](CCCCN)NC(=O)c4cc(CC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O
InChIInChI=1S/C71H93N11O13.CH4/c1-92-63-25-21-43(33-49(63)67(77)87)37-59(83)55(17-7-11-29-72)79-68(88)50-34-44(22-26-64(50)93-2)38-60(84)56(18-8-12-30-73)80-69(89)51-35-45(23-27-65(51)94-3)39-61(85)57(19-9-13-31-74)81-70(90)52-36-46(24-28-66(52)95-4)40-62(86)58(20-10-14-32-75)82-71(91)53(76)41-47-42-78-54-16-6-5-15-48(47)54;/h5-6,15-16,21-28,33-36,42,53,55-58,78H,7-14,17-20,29-32,37-41,72-76H2,1-4H3,(H2,77,87)(H,79,88)(H,80,89)(H,81,90)(H,82,91);1H4/t53-,55-,56-,57-,58-;/m0./s1
InChIKeyBTJQOOHTFFACDV-CCOLJDRGSA-N
XLogP5.35
TPSA410.58 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001324.63
LogP ≤ 55.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane with MolForge

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

Launch Full Analysis

Related Compounds

N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide
CID 58239487
5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-3,7-diamino-5,5,6,6-tetradeuterio-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide
CID 58359510
2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid
CID 88928857
N-[(3S)-1-[3-[[(3S)-1-[3-[[(3S)-1-(3-acetyl-4-methoxyphenyl)-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]-5-[(3S)-3,7-diamino-2-oxoheptyl]-2-methoxybenzamide
CID 149493261
2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,7-diaminoheptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid
CID 139502133
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 145458418
2-[[6-amino-2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 19946662
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide
CID 46224243
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 19947458
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 145458436
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 19943317
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 102601126

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane?
The IUPAC name of 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane (CID 157456193) is 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane.
What is the SMILES notation for 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane?
The canonical SMILES for 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane is C.COc1ccc(CC(=O)[C@H](CCCCN)NC(=O)c2cc(CC(=O)[C@H](CCCCN)NC(=O)c3cc(CC(=O)[C@H](CCCCN)NC(=O)c4cc(CC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)ccc4OC)ccc3OC)ccc2OC)cc1C(N)=O.
What is the InChIKey of 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane?
The InChIKey is BTJQOOHTFFACDV-CCOLJDRGSA-N. The full InChI is InChI=1S/C71H93N11O13.CH4/c1-92-63-25-21-43(33-49(63)67(77)87)37-59(83)55(17-7-11-29-72)79-68(88)50-34-44(22-26-64(50)93-2)38-60(84)56(18-8-12-30-73)80-69(89)51-35-45(23-27-65(51)94-3)39-61(85)57(19-9-13-31-74)81-70(90)52-36-46(24-28-66(52)95-4)40-62(86)58(20-10-14-32-75)82-71(91)53(76)41-47-42-78-54-16-6-5-15-48(47)54;/h5-6,15-16,21-28,33-36,42,53,55-58,78H,7-14,17-20,29-32,37-41,72-76H2,1-4H3,(H2,77,87)(H,79,88)(H,80,89)(H,81,90)(H,82,91);1H4/t53-,55-,56-,57-,58-;/m0./s1.
What are the key properties of 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane?
5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane has a molecular weight of 1324.63 g/mol, XLogP of 5.35, 43 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane is sourced from PubChem (CID 157456193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).