(2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide

C37H59N3O7S — CID 10009856

IUPAC(2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN(CC)CCO
InChIInChI=1S/C37H59N3O7S/c1-4-7-20-32(37(45)39-33(23-27-14-9-8-10-15-27)35(43)34(42)25-40(5-2)21-22-41)38-36(44)30(26-48(46,47)6-3)24-29-18-13-17-28-16-11-12-19-31(28)29/h11-13,16-19,27,30,32-35,41-43H,4-10,14-15,20-26H2,1-3H3,(H,38,44)(H,39,45)/t30-,32+,33+,34+,35-/m1/s1
InChIKeyNFTBZCHHUHQJRY-QQEJMDCYSA-N
MW689.96 g/mol
LogP3.60
Rot. Bonds21

About (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide

(2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide (PubChem CID 10009856) has the molecular formula C37H59N3O7S and a molecular weight of 689.96 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
PubChem CID10009856
Molecular FormulaC37H59N3O7S
Molecular Weight689.96 g/mol
Exact Mass689.41
IUPAC Name(2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN(CC)CCO
InChIInChI=1S/C37H59N3O7S/c1-4-7-20-32(37(45)39-33(23-27-14-9-8-10-15-27)35(43)34(42)25-40(5-2)21-22-41)38-36(44)30(26-48(46,47)6-3)24-29-18-13-17-28-16-11-12-19-31(28)29/h11-13,16-19,27,30,32-35,41-43H,4-10,14-15,20-26H2,1-3H3,(H,38,44)(H,39,45)/t30-,32+,33+,34+,35-/m1/s1
InChIKeyNFTBZCHHUHQJRY-QQEJMDCYSA-N
XLogP3.60
TPSA156.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.96
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide?
The IUPAC name of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide (CID 10009856) is (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide?
The canonical SMILES for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide is CCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN(CC)CCO.
What is the InChIKey of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide?
The InChIKey is NFTBZCHHUHQJRY-QQEJMDCYSA-N. The full InChI is InChI=1S/C37H59N3O7S/c1-4-7-20-32(37(45)39-33(23-27-14-9-8-10-15-27)35(43)34(42)25-40(5-2)21-22-41)38-36(44)30(26-48(46,47)6-3)24-29-18-13-17-28-16-11-12-19-31(28)29/h11-13,16-19,27,30,32-35,41-43H,4-10,14-15,20-26H2,1-3H3,(H,38,44)(H,39,45)/t30-,32+,33+,34+,35-/m1/s1.
What are the key properties of (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide?
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide has a molecular weight of 689.96 g/mol, XLogP of 3.60, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide is sourced from PubChem (CID 10009856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).