(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]-methylamino]-4-oxobutanoic acid

C49H57N7O11 — CID 14991585

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]-methylamino]-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)[C@@H](Cc3ccccc3)C(N)=O)ccc2c1
InChIInChI=1S/C49H57N7O11/c1-29(57)66-35-21-20-31-24-33(19-18-32(31)25-35)44(61)51-22-12-11-17-38(45(62)54-40(27-42(58)59)47(64)56(5)41(43(50)60)23-30-13-7-6-8-14-30)53-46(63)39(55-48(65)67-49(2,3)4)26-34-28-52-37-16-10-9-15-36(34)37/h6-10,13-16,18-21,24-25,28,38-41,52H,11-12,17,22-23,26-27H2,1-5H3,(H2,50,60)(H,51,61)(H,53,63)(H,54,62)(H,55,65)(H,58,59)/t38-,39-,40-,41-/m0/s1
InChIKeyUFHHKCDGLUBGJY-MFDNGWNGSA-N
MW920.03 g/mol
LogP4.28
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]-methylamino]-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]-methylamino]-4-oxobutanoic acid (PubChem CID 14991585) has the molecular formula C49H57N7O11 and a molecular weight of 920.03 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]-methylamino]-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]-methylamino]-4-oxobutanoic acid
PubChem CID14991585
Molecular FormulaC49H57N7O11
Molecular Weight920.03 g/mol
Exact Mass919.41
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]-methylamino]-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)[C@@H](Cc3ccccc3)C(N)=O)ccc2c1
InChIInChI=1S/C49H57N7O11/c1-29(57)66-35-21-20-31-24-33(19-18-32(31)25-35)44(61)51-22-12-11-17-38(45(62)54-40(27-42(58)59)47(64)56(5)41(43(50)60)23-30-13-7-6-8-14-30)53-46(63)39(55-48(65)67-49(2,3)4)26-34-28-52-37-16-10-9-15-36(34)37/h6-10,13-16,18-21,24-25,28,38-41,52H,11-12,17,22-23,26-27H2,1-5H3,(H2,50,60)(H,51,61)(H,53,63)(H,54,62)(H,55,65)(H,58,59)/t38-,39-,40-,41-/m0/s1
InChIKeyUFHHKCDGLUBGJY-MFDNGWNGSA-N
XLogP4.28
TPSA268.42 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.03
LogP ≤ 54.28
H-Bond Donors ≤ 57
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]-methylamino]-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]-methylamino]-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]-methylamino]-4-oxobutanoic acid (CID 14991585) 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]-methylamino]-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]-methylamino]-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]-methylamino]-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)[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]-methylamino]-4-oxobutanoic acid?
The InChIKey is UFHHKCDGLUBGJY-MFDNGWNGSA-N. The full InChI is InChI=1S/C49H57N7O11/c1-29(57)66-35-21-20-31-24-33(19-18-32(31)25-35)44(61)51-22-12-11-17-38(45(62)54-40(27-42(58)59)47(64)56(5)41(43(50)60)23-30-13-7-6-8-14-30)53-46(63)39(55-48(65)67-49(2,3)4)26-34-28-52-37-16-10-9-15-36(34)37/h6-10,13-16,18-21,24-25,28,38-41,52H,11-12,17,22-23,26-27H2,1-5H3,(H2,50,60)(H,51,61)(H,53,63)(H,54,62)(H,55,65)(H,58,59)/t38-,39-,40-,41-/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]-methylamino]-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]-methylamino]-4-oxobutanoic acid has a molecular weight of 920.03 g/mol, XLogP of 4.28, 21 rotatable bonds, 7 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]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 14991585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).