(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide

C43H61N5O7 — CID 71719077

IUPAC(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)[C@@H](C)O)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C43H61N5O7/c1-7-28(4)39(43(54)48(6)37-22-13-14-23-44-37)47-41(52)33(27(2)3)25-35(50)34(24-30-16-9-8-10-17-30)45-42(53)40(29(5)49)46-38(51)26-55-36-21-15-19-31-18-11-12-20-32(31)36/h11-15,18-23,27-30,33-35,39-40,49-50H,7-10,16-17,24-26H2,1-6H3,(H,45,53)(H,46,51)(H,47,52)/t28-,29+,33-,34-,35-,39-,40-/m0/s1
InChIKeySUAZWJQYWCFWLY-UWBRHEQDSA-N
MW759.99 g/mol
LogP5.15
Rot. Bonds19

About (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide

(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide (PubChem CID 71719077) has the molecular formula C43H61N5O7 and a molecular weight of 759.99 g/mol. Its IUPAC name is (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide
PubChem CID71719077
Molecular FormulaC43H61N5O7
Molecular Weight759.99 g/mol
Exact Mass759.46
IUPAC Name(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)[C@@H](C)O)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C43H61N5O7/c1-7-28(4)39(43(54)48(6)37-22-13-14-23-44-37)47-41(52)33(27(2)3)25-35(50)34(24-30-16-9-8-10-17-30)45-42(53)40(29(5)49)46-38(51)26-55-36-21-15-19-31-18-11-12-20-32(31)36/h11-15,18-23,27-30,33-35,39-40,49-50H,7-10,16-17,24-26H2,1-6H3,(H,45,53)(H,46,51)(H,47,52)/t28-,29+,33-,34-,35-,39-,40-/m0/s1
InChIKeySUAZWJQYWCFWLY-UWBRHEQDSA-N
XLogP5.15
TPSA170.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.99
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide (CID 71719077) is (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide is CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)[C@@H](C)O)C(C)C)C(=O)N(C)c1ccccn1.
What is the InChIKey of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide?
The InChIKey is SUAZWJQYWCFWLY-UWBRHEQDSA-N. The full InChI is InChI=1S/C43H61N5O7/c1-7-28(4)39(43(54)48(6)37-22-13-14-23-44-37)47-41(52)33(27(2)3)25-35(50)34(24-30-16-9-8-10-17-30)45-42(53)40(29(5)49)46-38(51)26-55-36-21-15-19-31-18-11-12-20-32(31)36/h11-15,18-23,27-30,33-35,39-40,49-50H,7-10,16-17,24-26H2,1-6H3,(H,45,53)(H,46,51)(H,47,52)/t28-,29+,33-,34-,35-,39-,40-/m0/s1.
What are the key properties of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide?
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide has a molecular weight of 759.99 g/mol, XLogP of 5.15, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S,3R)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide is sourced from PubChem (CID 71719077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).