(2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide

C34H59N2O6P — CID 10077648

IUPAC(2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIInChI=1S/C34H59N2O6P/c1-5-8-22-32(42-43(40,41-7-3)24-16-21-28-17-12-10-13-18-28)34(39)36-30(26-29-19-14-11-15-20-29)31(37)25-27(4)33(38)35-23-9-6-2/h10,12-13,17-18,27,29-32,37H,5-9,11,14-16,19-26H2,1-4H3,(H,35,38)(H,36,39)/t27-,30+,31+,32-,43?/m1/s1
InChIKeySVELIFIDZRDCNX-HXMFWDKASA-N
MW622.83 g/mol
LogP7.18
Rot. Bonds22

About (2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide

(2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide (PubChem CID 10077648) has the molecular formula C34H59N2O6P and a molecular weight of 622.83 g/mol. Its IUPAC name is (2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide
PubChem CID10077648
Molecular FormulaC34H59N2O6P
Molecular Weight622.83 g/mol
Exact Mass622.41
IUPAC Name(2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIInChI=1S/C34H59N2O6P/c1-5-8-22-32(42-43(40,41-7-3)24-16-21-28-17-12-10-13-18-28)34(39)36-30(26-29-19-14-11-15-20-29)31(37)25-27(4)33(38)35-23-9-6-2/h10,12-13,17-18,27,29-32,37H,5-9,11,14-16,19-26H2,1-4H3,(H,35,38)(H,36,39)/t27-,30+,31+,32-,43?/m1/s1
InChIKeySVELIFIDZRDCNX-HXMFWDKASA-N
XLogP7.18
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide?
The IUPAC name of (2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide (CID 10077648) is (2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide.
What is the SMILES notation for (2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide?
The canonical SMILES for (2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CCCC)OP(=O)(CCCc1ccccc1)OCC.
What is the InChIKey of (2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide?
The InChIKey is SVELIFIDZRDCNX-HXMFWDKASA-N. The full InChI is InChI=1S/C34H59N2O6P/c1-5-8-22-32(42-43(40,41-7-3)24-16-21-28-17-12-10-13-18-28)34(39)36-30(26-29-19-14-11-15-20-29)31(37)25-27(4)33(38)35-23-9-6-2/h10,12-13,17-18,27,29-32,37H,5-9,11,14-16,19-26H2,1-4H3,(H,35,38)(H,36,39)/t27-,30+,31+,32-,43?/m1/s1.
What are the key properties of (2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide?
(2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide has a molecular weight of 622.83 g/mol, XLogP of 7.18, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2R)-2-[ethoxy(3-phenylpropyl)phosphoryl]oxyhexanoyl]amino]-4-hydroxy-2-methylhexanamide is sourced from PubChem (CID 10077648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).