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

C42H59N5O7 — CID 71720295

IUPAC(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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](CO)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C42H59N5O7/c1-6-28(4)39(42(53)47(5)37-21-12-13-22-43-37)46-40(51)32(27(2)3)24-35(49)33(23-29-15-8-7-9-16-29)45-41(52)34(25-48)44-38(50)26-54-36-20-14-18-30-17-10-11-19-31(30)36/h10-14,17-22,27-29,32-35,39,48-49H,6-9,15-16,23-26H2,1-5H3,(H,44,50)(H,45,52)(H,46,51)/t28-,32-,33-,34-,35-,39-/m0/s1
InChIKeyYPSLJMJXIPQDLV-MDZZQZJRSA-N
MW745.96 g/mol
LogP4.76
Rot. Bonds19

About (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide (PubChem CID 71720295) has the molecular formula C42H59N5O7 and a molecular weight of 745.96 g/mol. Its IUPAC name is (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide
PubChem CID71720295
Molecular FormulaC42H59N5O7
Molecular Weight745.96 g/mol
Exact Mass745.44
IUPAC Name(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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](CO)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N(C)c1ccccn1
InChIInChI=1S/C42H59N5O7/c1-6-28(4)39(42(53)47(5)37-21-12-13-22-43-37)46-40(51)32(27(2)3)24-35(49)33(23-29-15-8-7-9-16-29)45-41(52)34(25-48)44-38(50)26-54-36-20-14-18-30-17-10-11-19-31(30)36/h10-14,17-22,27-29,32-35,39,48-49H,6-9,15-16,23-26H2,1-5H3,(H,44,50)(H,45,52)(H,46,51)/t28-,32-,33-,34-,35-,39-/m0/s1
InChIKeyYPSLJMJXIPQDLV-MDZZQZJRSA-N
XLogP4.76
TPSA170.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.96
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide (CID 71720295) is (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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](CO)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N(C)c1ccccn1.
What is the InChIKey of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-[methyl(pyridin-2-yl)amino]-1-oxopentan-2-yl]-2-propan-2-ylhexanamide?
The InChIKey is YPSLJMJXIPQDLV-MDZZQZJRSA-N. The full InChI is InChI=1S/C42H59N5O7/c1-6-28(4)39(42(53)47(5)37-21-12-13-22-43-37)46-40(51)32(27(2)3)24-35(49)33(23-29-15-8-7-9-16-29)45-41(52)34(25-48)44-38(50)26-54-36-20-14-18-30-17-10-11-19-31(30)36/h10-14,17-22,27-29,32-35,39,48-49H,6-9,15-16,23-26H2,1-5H3,(H,44,50)(H,45,52)(H,46,51)/t28-,32-,33-,34-,35-,39-/m0/s1.
What are the key properties of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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 745.96 g/mol, XLogP of 4.76, 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)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]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 71720295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).