(3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C48H55N7O11 — CID 14991571

IUPAC(3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)Oc1ccc2cc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)ccc2c1
InChIInChI=1S/C48H55N7O11/c1-28(56)65-34-20-19-30-23-32(18-17-31(30)24-34)43(60)50-21-11-10-16-37(44(61)54-40(26-41(57)58)46(63)53-38(42(49)59)22-29-12-6-5-7-13-29)52-45(62)39(55-47(64)66-48(2,3)4)25-33-27-51-36-15-9-8-14-35(33)36/h5-9,12-15,17-20,23-24,27,37-40,51H,10-11,16,21-22,25-26H2,1-4H3,(H2,49,59)(H,50,60)(H,52,62)(H,53,63)(H,54,61)(H,55,64)(H,57,58)/t37-,38-,39-,40-/m0/s1
InChIKeyMTSDYCKZTGEMGW-YKKXUYLKSA-N
MW906.01 g/mol
LogP3.94
Rot. Bonds21

About (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 14991571) has the molecular formula C48H55N7O11 and a molecular weight of 906.01 g/mol. Its IUPAC name is (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID14991571
Molecular FormulaC48H55N7O11
Molecular Weight906.01 g/mol
Exact Mass905.40
IUPAC Name(3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)Oc1ccc2cc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)ccc2c1
InChIInChI=1S/C48H55N7O11/c1-28(56)65-34-20-19-30-23-32(18-17-31(30)24-34)43(60)50-21-11-10-16-37(44(61)54-40(26-41(57)58)46(63)53-38(42(49)59)22-29-12-6-5-7-13-29)52-45(62)39(55-47(64)66-48(2,3)4)25-33-27-51-36-15-9-8-14-35(33)36/h5-9,12-15,17-20,23-24,27,37-40,51H,10-11,16,21-22,25-26H2,1-4H3,(H2,49,59)(H,50,60)(H,52,62)(H,53,63)(H,54,61)(H,55,64)(H,57,58)/t37-,38-,39-,40-/m0/s1
InChIKeyMTSDYCKZTGEMGW-YKKXUYLKSA-N
XLogP3.94
TPSA277.21 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.01
LogP ≤ 53.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 14991571) is (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CC(=O)Oc1ccc2cc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)ccc2c1.
What is the InChIKey of (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is MTSDYCKZTGEMGW-YKKXUYLKSA-N. The full InChI is InChI=1S/C48H55N7O11/c1-28(56)65-34-20-19-30-23-32(18-17-31(30)24-34)43(60)50-21-11-10-16-37(44(61)54-40(26-41(57)58)46(63)53-38(42(49)59)22-29-12-6-5-7-13-29)52-45(62)39(55-47(64)66-48(2,3)4)25-33-27-51-36-15-9-8-14-35(33)36/h5-9,12-15,17-20,23-24,27,37-40,51H,10-11,16,21-22,25-26H2,1-4H3,(H2,49,59)(H,50,60)(H,52,62)(H,53,63)(H,54,61)(H,55,64)(H,57,58)/t37-,38-,39-,40-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 906.01 g/mol, XLogP of 3.94, 21 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-6-[(6-acetyloxynaphthalene-2-carbonyl)amino]-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 14991571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).