(2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide

C32H52N5O6P — CID 59876180

IUPAC(2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide
SMILESCCCCC[C@H](NC(=O)[C@@H](C)C1CCCCC1)C(=O)NC(CCC)C(O)C(=O)NCC(=O)N[C@H](C(=O)NP)c1ccccc1
InChIInChI=1S/C32H52N5O6P/c1-4-6-9-19-25(35-29(40)21(3)22-15-10-7-11-16-22)30(41)34-24(14-5-2)28(39)32(43)33-20-26(38)36-27(31(42)37-44)23-17-12-8-13-18-23/h8,12-13,17-18,21-22,24-25,27-28,39H,4-7,9-11,14-16,19-20,44H2,1-3H3,(H,33,43)(H,34,41)(H,35,40)(H,36,38)(H,37,42)/t21-,24?,25-,27-,28?/m0/s1
InChIKeyTULLJMCKZKQRJH-ZJSCPOQBSA-N
MW633.77 g/mol
LogP2.79
Rot. Bonds18

About (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide

(2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide (PubChem CID 59876180) has the molecular formula C32H52N5O6P and a molecular weight of 633.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide
PubChem CID59876180
Molecular FormulaC32H52N5O6P
Molecular Weight633.77 g/mol
Exact Mass633.37
IUPAC Name(2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide
SMILESCCCCC[C@H](NC(=O)[C@@H](C)C1CCCCC1)C(=O)NC(CCC)C(O)C(=O)NCC(=O)N[C@H](C(=O)NP)c1ccccc1
InChIInChI=1S/C32H52N5O6P/c1-4-6-9-19-25(35-29(40)21(3)22-15-10-7-11-16-22)30(41)34-24(14-5-2)28(39)32(43)33-20-26(38)36-27(31(42)37-44)23-17-12-8-13-18-23/h8,12-13,17-18,21-22,24-25,27-28,39H,4-7,9-11,14-16,19-20,44H2,1-3H3,(H,33,43)(H,34,41)(H,35,40)(H,36,38)(H,37,42)/t21-,24?,25-,27-,28?/m0/s1
InChIKeyTULLJMCKZKQRJH-ZJSCPOQBSA-N
XLogP2.79
TPSA165.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 52.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide?
The IUPAC name of (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide (CID 59876180) is (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide is CCCCC[C@H](NC(=O)[C@@H](C)C1CCCCC1)C(=O)NC(CCC)C(O)C(=O)NCC(=O)N[C@H](C(=O)NP)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide?
The InChIKey is TULLJMCKZKQRJH-ZJSCPOQBSA-N. The full InChI is InChI=1S/C32H52N5O6P/c1-4-6-9-19-25(35-29(40)21(3)22-15-10-7-11-16-22)30(41)34-24(14-5-2)28(39)32(43)33-20-26(38)36-27(31(42)37-44)23-17-12-8-13-18-23/h8,12-13,17-18,21-22,24-25,27-28,39H,4-7,9-11,14-16,19-20,44H2,1-3H3,(H,33,43)(H,34,41)(H,35,40)(H,36,38)(H,37,42)/t21-,24?,25-,27-,28?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide?
(2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide has a molecular weight of 633.77 g/mol, XLogP of 2.79, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]heptanamide is sourced from PubChem (CID 59876180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).