(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C42H58N12O14 — CID 118724123

IUPAC(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(CCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIInChI=1S/C42H58N12O14/c1-5-6-12-26(37(43)60)48-39(62)28(17-22(2)3)47-33(57)20-45-38(61)27(15-16-44-25-13-14-32(54(66)67)36-35(25)52-68-53-36)49-40(63)29(18-24-10-8-7-9-11-24)50-42(65)31(21-55)51-41(64)30(19-34(58)59)46-23(4)56/h7-11,13-14,22,26-31,44,55H,5-6,12,15-21H2,1-4H3,(H2,43,60)(H,45,61)(H,46,56)(H,47,57)(H,48,62)(H,49,63)(H,50,65)(H,51,64)(H,58,59)/t26-,27?,28-,29-,30-,31-/m0/s1
InChIKeySTJNSGYDFCDVJA-YWAAILJDSA-N
MW955.00 g/mol
LogP-1.59
Rot. Bonds29

About (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118724123) has the molecular formula C42H58N12O14 and a molecular weight of 955.00 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID118724123
Molecular FormulaC42H58N12O14
Molecular Weight955.00 g/mol
Exact Mass954.42
IUPAC Name(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(CCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O
InChIInChI=1S/C42H58N12O14/c1-5-6-12-26(37(43)60)48-39(62)28(17-22(2)3)47-33(57)20-45-38(61)27(15-16-44-25-13-14-32(54(66)67)36-35(25)52-68-53-36)49-40(63)29(18-24-10-8-7-9-11-24)50-42(65)31(21-55)51-41(64)30(19-34(58)59)46-23(4)56/h7-11,13-14,22,26-31,44,55H,5-6,12,15-21H2,1-4H3,(H2,43,60)(H,45,61)(H,46,56)(H,47,57)(H,48,62)(H,49,63)(H,50,65)(H,51,64)(H,58,59)/t26-,27?,28-,29-,30-,31-/m0/s1
InChIKeySTJNSGYDFCDVJA-YWAAILJDSA-N
XLogP-1.59
TPSA398.41 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.00
LogP ≤ 5-1.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 118724123) is (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(CCNc1ccc([N+](=O)[O-])c2nonc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(N)=O.
What is the InChIKey of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is STJNSGYDFCDVJA-YWAAILJDSA-N. The full InChI is InChI=1S/C42H58N12O14/c1-5-6-12-26(37(43)60)48-39(62)28(17-22(2)3)47-33(57)20-45-38(61)27(15-16-44-25-13-14-32(54(66)67)36-35(25)52-68-53-36)49-40(63)29(18-24-10-8-7-9-11-24)50-42(65)31(21-55)51-41(64)30(19-34(58)59)46-23(4)56/h7-11,13-14,22,26-31,44,55H,5-6,12,15-21H2,1-4H3,(H2,43,60)(H,45,61)(H,46,56)(H,47,57)(H,48,62)(H,49,63)(H,50,65)(H,51,64)(H,58,59)/t26-,27?,28-,29-,30-,31-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 955.00 g/mol, XLogP of -1.59, 29 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(2S)-1-[[(2S)-1-[[1-[[2-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118724123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).