(2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide

C39H66N4O7 — CID 10417326

IUPAC(2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN)C(C)C
InChIInChI=1S/C39H66N4O7/c1-5-6-17-35(50-36(25-30-15-11-8-12-16-30)39(47)43-22-18-31(19-23-43)49-27-48-4)38(46)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)37(45)41-21-20-40/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27,40H2,1-4H3,(H,41,45)(H,42,46)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyVPUOCEZDANNNKP-XYPUQJIVSA-N
MW702.98 g/mol
LogP4.34
Rot. Bonds22

About (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide

(2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide (PubChem CID 10417326) has the molecular formula C39H66N4O7 and a molecular weight of 702.98 g/mol. Its IUPAC name is (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
PubChem CID10417326
Molecular FormulaC39H66N4O7
Molecular Weight702.98 g/mol
Exact Mass702.49
IUPAC Name(2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN)C(C)C
InChIInChI=1S/C39H66N4O7/c1-5-6-17-35(50-36(25-30-15-11-8-12-16-30)39(47)43-22-18-31(19-23-43)49-27-48-4)38(46)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)37(45)41-21-20-40/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27,40H2,1-4H3,(H,41,45)(H,42,46)/t32-,33-,34-,35-,36-/m0/s1
InChIKeyVPUOCEZDANNNKP-XYPUQJIVSA-N
XLogP4.34
TPSA152.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.98
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide (CID 10417326) is (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide is CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN)C(C)C.
What is the InChIKey of (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
The InChIKey is VPUOCEZDANNNKP-XYPUQJIVSA-N. The full InChI is InChI=1S/C39H66N4O7/c1-5-6-17-35(50-36(25-30-15-11-8-12-16-30)39(47)43-22-18-31(19-23-43)49-27-48-4)38(46)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)37(45)41-21-20-40/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27,40H2,1-4H3,(H,41,45)(H,42,46)/t32-,33-,34-,35-,36-/m0/s1.
What are the key properties of (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide?
(2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide has a molecular weight of 702.98 g/mol, XLogP of 4.34, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-N-(2-aminoethyl)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 10417326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).