(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid

C49H68N6O10 — CID 5277551

IUPAC(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C49H68N6O10/c1-3-34(2)45(48(61)52-38(46(50)59)30-35-22-16-14-17-23-35)54-44(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-43(57)51-39(32-37-28-29-42(56)41(33-37)55(64)65)47(60)53-40(49(62)63)31-36-24-18-15-19-25-36/h14-19,22-25,28-29,33-34,38-40,45,56H,3-13,20-21,26-27,30-32H2,1-2H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34?,38-,39-,40-,45-/m0/s1
InChIKeyYAKKXMZOOUWBEF-YNFHGIHWSA-N
MW901.12 g/mol
LogP6.34
Rot. Bonds32

About (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 5277551) has the molecular formula C49H68N6O10 and a molecular weight of 901.12 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid
PubChem CID5277551
Molecular FormulaC49H68N6O10
Molecular Weight901.12 g/mol
Exact Mass900.50
IUPAC Name(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid
SMILESCCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C49H68N6O10/c1-3-34(2)45(48(61)52-38(46(50)59)30-35-22-16-14-17-23-35)54-44(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-43(57)51-39(32-37-28-29-42(56)41(33-37)55(64)65)47(60)53-40(49(62)63)31-36-24-18-15-19-25-36/h14-19,22-25,28-29,33-34,38-40,45,56H,3-13,20-21,26-27,30-32H2,1-2H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34?,38-,39-,40-,45-/m0/s1
InChIKeyYAKKXMZOOUWBEF-YNFHGIHWSA-N
XLogP6.34
TPSA260.16 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.12
LogP ≤ 56.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

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3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-(4-nitro-phenyl)-propionylamino]-N-{1-[1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid
CID 10010632
4-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-(4-nitro-phenyl)-propionylamino]-4-{1-[1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propylcarbamoyl}-butyric acid
CID 10373283
Ac-Cys-Ile-Tyr-Lys-Phe(4-NO2)-Tyr-Phe-OH
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Ac-Cys-Ile-Tyr-Lys-Phe(4-NO2)-Tyr-OH
CID 11722102
N(Bn2)Tyr-Gly-Gly-Phe(4-NH2)-Leu-OH
CID 11803191
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide
CID 14485146
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide
CID 14485149
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide
CID 14485173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 5277551) is (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid is CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YAKKXMZOOUWBEF-YNFHGIHWSA-N. The full InChI is InChI=1S/C49H68N6O10/c1-3-34(2)45(48(61)52-38(46(50)59)30-35-22-16-14-17-23-35)54-44(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-43(57)51-39(32-37-28-29-42(56)41(33-37)55(64)65)47(60)53-40(49(62)63)31-36-24-18-15-19-25-36/h14-19,22-25,28-29,33-34,38-40,45,56H,3-13,20-21,26-27,30-32H2,1-2H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34?,38-,39-,40-,45-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 901.12 g/mol, XLogP of 6.34, 32 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 5277551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).