4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid

C60H96N8O10 — CID 126764047

IUPAC4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid
SMILESCC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@@H](N)CC(C)C)C(=O)CCc1ccccc1)C(=O)CC(C)C)C(=O)CCc1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C60H96N8O10/c1-41(2)28-49(61)34-66(56(73)24-22-47-18-14-12-15-19-47)38-53(70)64-52(31-44(7)8)37-68(59(76)32-45(9)10)40-55(72)63-51(30-43(5)6)36-67(57(74)25-23-48-20-16-13-17-21-48)39-54(71)62-50(29-42(3)4)35-65(33-46(11)69)58(75)26-27-60(77)78/h12-21,41-45,49-52H,22-40,61H2,1-11H3,(H,62,71)(H,63,72)(H,64,70)(H,77,78)/t49-,50-,51-,52-/m0/s1
InChIKeyQNCROAYIQQRFIM-CFOCFGCLSA-N
MW1089.47 g/mol
LogP6.03
Rot. Bonds38

About 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid

4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid (PubChem CID 126764047) has the molecular formula C60H96N8O10 and a molecular weight of 1089.47 g/mol. Its IUPAC name is 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid
PubChem CID126764047
Molecular FormulaC60H96N8O10
Molecular Weight1089.47 g/mol
Exact Mass1088.72
IUPAC Name4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid
SMILESCC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@@H](N)CC(C)C)C(=O)CCc1ccccc1)C(=O)CC(C)C)C(=O)CCc1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C60H96N8O10/c1-41(2)28-49(61)34-66(56(73)24-22-47-18-14-12-15-19-47)38-53(70)64-52(31-44(7)8)37-68(59(76)32-45(9)10)40-55(72)63-51(30-43(5)6)36-67(57(74)25-23-48-20-16-13-17-21-48)39-54(71)62-50(29-42(3)4)35-65(33-46(11)69)58(75)26-27-60(77)78/h12-21,41-45,49-52H,22-40,61H2,1-11H3,(H,62,71)(H,63,72)(H,64,70)(H,77,78)/t49-,50-,51-,52-/m0/s1
InChIKeyQNCROAYIQQRFIM-CFOCFGCLSA-N
XLogP6.03
TPSA248.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.47
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid 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

(4S)-4-amino-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[3-methylbutanoyl(2-oxopropyl)amino]butan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]-(3-carboxypropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(3-methylbutanoyl)amino]pentanoic acid
CID 126764045
prop-2-enyl N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[3-methylbutanoyl-[2-[[(2S)-4-methyl-1-[3-methylbutanoyl(2-oxopropyl)amino]pentan-2-yl]amino]-2-oxoethyl]amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2,6-diaminohexyl]carbamate
CID 122415385
N-[2-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[[2-[[(2S)-6-amino-1-[2-oxopropyl(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]-(4-methylpentanoyl)amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-N-[(2S)-2-(methylamino)-3-phenylpropyl]pentanamide
CID 118409304
N-[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-(methylamino)hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-(3-phenylpropanoyl)amino]acetyl]amino]hexyl]-N-(2-oxopropyl)-3-phenylpropanamide
CID 118409522
N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide
CID 102290460
N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 42702375
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120516084
5-methylhexan-2-one;4-phenylbutanamide
CID 166139456
2-[3-(4-chlorophenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192835
2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid
CID 120517155
3-(3-carboxypropanoylamino)-5-phenylpentanoic acid
CID 57140323
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid (CID 126764047) is 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid is CC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@@H](N)CC(C)C)C(=O)CCc1ccccc1)C(=O)CC(C)C)C(=O)CCc1ccccc1)C(=O)CCC(=O)O.
What is the InChIKey of 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid?
The InChIKey is QNCROAYIQQRFIM-CFOCFGCLSA-N. The full InChI is InChI=1S/C60H96N8O10/c1-41(2)28-49(61)34-66(56(73)24-22-47-18-14-12-15-19-47)38-53(70)64-52(31-44(7)8)37-68(59(76)32-45(9)10)40-55(72)63-51(30-43(5)6)36-67(57(74)25-23-48-20-16-13-17-21-48)39-54(71)62-50(29-42(3)4)35-65(33-46(11)69)58(75)26-27-60(77)78/h12-21,41-45,49-52H,22-40,61H2,1-11H3,(H,62,71)(H,63,72)(H,64,70)(H,77,78)/t49-,50-,51-,52-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid?
4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid has a molecular weight of 1089.47 g/mol, XLogP of 6.03, 38 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-methylbutanoyl)amino]acetyl]amino]-4-methylpentyl]-(3-phenylpropanoyl)amino]acetyl]amino]-4-methylpentyl]-(2-oxopropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 126764047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).