(2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide

C36H60N4O5 — CID 44380918

IUPAC(2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
SMILESCCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCC)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C
InChIInChI=1S/C36H60N4O5/c1-6-8-20-30(39-36(45)32(38-26(5)41)23-28-18-14-11-15-19-28)35(44)40-31(22-27-16-12-10-13-17-27)33(42)24-29(25(3)4)34(43)37-21-9-7-2/h11,14-15,18-19,25,27,29-33,42H,6-10,12-13,16-17,20-24H2,1-5H3,(H,37,43)(H,38,41)(H,39,45)(H,40,44)/t29-,30-,31-,32?,33-/m0/s1
InChIKeyIBLLBXKYLXOGGR-ORZIYQQOSA-N
MW628.90 g/mol
LogP6.80
Rot. Bonds20

About (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide

(2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (PubChem CID 44380918) has the molecular formula C36H60N4O5 and a molecular weight of 628.90 g/mol. Its IUPAC name is (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
PubChem CID44380918
Molecular FormulaC36H60N4O5
Molecular Weight628.90 g/mol
Exact Mass628.46
IUPAC Name(2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide
SMILESCCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCC)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C
InChIInChI=1S/C36H60N4O5/c1-6-8-20-30(39-36(45)32(38-26(5)41)23-28-18-14-11-15-19-28)35(44)40-31(22-27-16-12-10-13-17-27)33(42)24-29(25(3)4)34(43)37-21-9-7-2/h11,14-15,18-19,25,27,29-33,42H,6-10,12-13,16-17,20-24H2,1-5H3,(H,37,43)(H,38,41)(H,39,45)(H,40,44)/t29-,30-,31-,32?,33-/m0/s1
InChIKeyIBLLBXKYLXOGGR-ORZIYQQOSA-N
XLogP6.80
TPSA137.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms45
Complexity885

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.90
LogP ≤ 56.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide with MolForge

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Related Compounds

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CID 49800004
Nelipepimut-S
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tert-butyl N-[(1S,2S,4R)-5-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 468045
(5(S)-(t-Butyloxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(3-phenylprop-2-en-1-yl)hexanoyl)-L-leucyl-L-phenylalaninamide
CID 5327463
L 682679
CID 5464378
Cgp-53437
CID 5480679
AS1387392
CID 44563351
Polymyxin B1
CID 11228650
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CID 452601

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide (CID 44380918) is (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide is CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C[C@@H](C(C)C)C(=O)NCCCC)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C.
What is the InChIKey of (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide?
The InChIKey is IBLLBXKYLXOGGR-ORZIYQQOSA-N. The full InChI is InChI=1S/C36H60N4O5/c1-6-8-20-30(39-36(45)32(38-26(5)41)23-28-18-14-11-15-19-28)35(44)40-31(22-27-16-12-10-13-17-27)33(42)24-29(25(3)4)34(43)37-21-9-7-2/h11,14-15,18-19,25,27,29-33,42H,6-10,12-13,16-17,20-24H2,1-5H3,(H,37,43)(H,38,41)(H,39,45)(H,40,44)/t29-,30-,31-,32?,33-/m0/s1.
What are the key properties of (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide has a molecular weight of 628.90 g/mol, XLogP of 6.80, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-[[(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]hexanoyl]amino]-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide is sourced from PubChem (CID 44380918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).