(2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide

C32H52N4O7S2 — CID 15659176

IUPAC(2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
SMILESC=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C32H52N4O7S2/c1-4-19-44-32(31(40)33-26(21-24-11-7-5-8-12-24)29(38)28(37)20-23(2)3)34-30(39)27(22-25-13-9-6-10-14-25)35-45(41,42)36-15-17-43-18-16-36/h4,6,9-10,13-14,23-24,26-29,32,35,37-38H,1,5,7-8,11-12,15-22H2,2-3H3,(H,33,40)(H,34,39)/t26-,27-,28-,29+,32?/m0/s1
InChIKeyZPQDRLPJUKSWIJ-GDZMZIAQSA-N
MW668.92 g/mol
LogP2.35
Rot. Bonds18

About (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide

(2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide (PubChem CID 15659176) has the molecular formula C32H52N4O7S2 and a molecular weight of 668.92 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
PubChem CID15659176
Molecular FormulaC32H52N4O7S2
Molecular Weight668.92 g/mol
Exact Mass668.33
IUPAC Name(2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
SMILESC=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C32H52N4O7S2/c1-4-19-44-32(31(40)33-26(21-24-11-7-5-8-12-24)29(38)28(37)20-23(2)3)34-30(39)27(22-25-13-9-6-10-14-25)35-45(41,42)36-15-17-43-18-16-36/h4,6,9-10,13-14,23-24,26-29,32,35,37-38H,1,5,7-8,11-12,15-22H2,2-3H3,(H,33,40)(H,34,39)/t26-,27-,28-,29+,32?/m0/s1
InChIKeyZPQDRLPJUKSWIJ-GDZMZIAQSA-N
XLogP2.35
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.92
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide (CID 15659176) is (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide is C=CCSC(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide?
The InChIKey is ZPQDRLPJUKSWIJ-GDZMZIAQSA-N. The full InChI is InChI=1S/C32H52N4O7S2/c1-4-19-44-32(31(40)33-26(21-24-11-7-5-8-12-24)29(38)28(37)20-23(2)3)34-30(39)27(22-25-13-9-6-10-14-25)35-45(41,42)36-15-17-43-18-16-36/h4,6,9-10,13-14,23-24,26-29,32,35,37-38H,1,5,7-8,11-12,15-22H2,2-3H3,(H,33,40)(H,34,39)/t26-,27-,28-,29+,32?/m0/s1.
What are the key properties of (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide?
(2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide has a molecular weight of 668.92 g/mol, XLogP of 2.35, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-oxo-1-prop-2-enylsulfanylethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 15659176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).