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

C31H52N4O7S2 — CID 15659169

IUPAC(2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
SMILESCCSC(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/C31H52N4O7S2/c1-4-43-31(30(39)32-25(20-23-11-7-5-8-12-23)28(37)27(36)19-22(2)3)33-29(38)26(21-24-13-9-6-10-14-24)34-44(40,41)35-15-17-42-18-16-35/h6,9-10,13-14,22-23,25-28,31,34,36-37H,4-5,7-8,11-12,15-21H2,1-3H3,(H,32,39)(H,33,38)/t25-,26-,27-,28+,31?/m0/s1
InChIKeyKJPRBAWNGKPDKH-YYSMLTSASA-N
MW656.91 g/mol
LogP2.18
Rot. Bonds17

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

(2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide (PubChem CID 15659169) has the molecular formula C31H52N4O7S2 and a molecular weight of 656.91 g/mol. Its IUPAC name is (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-ethylsulfanyl-2-oxoethyl]-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]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
PubChem CID15659169
Molecular FormulaC31H52N4O7S2
Molecular Weight656.91 g/mol
Exact Mass656.33
IUPAC Name(2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
SMILESCCSC(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/C31H52N4O7S2/c1-4-43-31(30(39)32-25(20-23-11-7-5-8-12-23)28(37)27(36)19-22(2)3)33-29(38)26(21-24-13-9-6-10-14-24)34-44(40,41)35-15-17-42-18-16-35/h6,9-10,13-14,22-23,25-28,31,34,36-37H,4-5,7-8,11-12,15-21H2,1-3H3,(H,32,39)(H,33,38)/t25-,26-,27-,28+,31?/m0/s1
InChIKeyKJPRBAWNGKPDKH-YYSMLTSASA-N
XLogP2.18
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.91
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-ethylsulfanyl-2-oxoethyl]-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]-1-ethylsulfanyl-2-oxoethyl]-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]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide (CID 15659169) is (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-ethylsulfanyl-2-oxoethyl]-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]-1-ethylsulfanyl-2-oxoethyl]-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]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide is 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]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide?
The InChIKey is KJPRBAWNGKPDKH-YYSMLTSASA-N. The full InChI is InChI=1S/C31H52N4O7S2/c1-4-43-31(30(39)32-25(20-23-11-7-5-8-12-23)28(37)27(36)19-22(2)3)33-29(38)26(21-24-13-9-6-10-14-24)34-44(40,41)35-15-17-42-18-16-35/h6,9-10,13-14,22-23,25-28,31,34,36-37H,4-5,7-8,11-12,15-21H2,1-3H3,(H,32,39)(H,33,38)/t25-,26-,27-,28+,31?/m0/s1.
What are the key properties of (2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide?
(2S)-N-[2-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide has a molecular weight of 656.91 g/mol, XLogP of 2.18, 17 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]-1-ethylsulfanyl-2-oxoethyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 15659169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).