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

C41H57N5O7 — CID 71717248

IUPAC(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide
SMILESCC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N[C@@H](CO)C(=O)N(C)c1ccccn1
InChIInChI=1S/C41H57N5O7/c1-26(2)31(39(50)44-33(24-47)41(52)46(5)36-20-11-12-21-42-36)23-34(48)32(22-28-14-7-6-8-15-28)43-40(51)38(27(3)4)45-37(49)25-53-35-19-13-17-29-16-9-10-18-30(29)35/h9-13,16-21,26-28,31-34,38,47-48H,6-8,14-15,22-25H2,1-5H3,(H,43,51)(H,44,50)(H,45,49)/t31-,32-,33-,34-,38-/m0/s1
InChIKeyZFCPOHSGLGJMAN-HNGBYXJBSA-N
MW731.94 g/mol
LogP4.37
Rot. Bonds18

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

(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide (PubChem CID 71717248) has the molecular formula C41H57N5O7 and a molecular weight of 731.94 g/mol. Its IUPAC name is (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide
PubChem CID71717248
Molecular FormulaC41H57N5O7
Molecular Weight731.94 g/mol
Exact Mass731.43
IUPAC Name(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide
SMILESCC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N[C@@H](CO)C(=O)N(C)c1ccccn1
InChIInChI=1S/C41H57N5O7/c1-26(2)31(39(50)44-33(24-47)41(52)46(5)36-20-11-12-21-42-36)23-34(48)32(22-28-14-7-6-8-15-28)43-40(51)38(27(3)4)45-37(49)25-53-35-19-13-17-29-16-9-10-18-30(29)35/h9-13,16-21,26-28,31-34,38,47-48H,6-8,14-15,22-25H2,1-5H3,(H,43,51)(H,44,50)(H,45,49)/t31-,32-,33-,34-,38-/m0/s1
InChIKeyZFCPOHSGLGJMAN-HNGBYXJBSA-N
XLogP4.37
TPSA170.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.94
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide (CID 71717248) is (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide is CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)N[C@@H](CO)C(=O)N(C)c1ccccn1.
What is the InChIKey of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide?
The InChIKey is ZFCPOHSGLGJMAN-HNGBYXJBSA-N. The full InChI is InChI=1S/C41H57N5O7/c1-26(2)31(39(50)44-33(24-47)41(52)46(5)36-20-11-12-21-42-36)23-34(48)32(22-28-14-7-6-8-15-28)43-40(51)38(27(3)4)45-37(49)25-53-35-19-13-17-29-16-9-10-18-30(29)35/h9-13,16-21,26-28,31-34,38,47-48H,6-8,14-15,22-25H2,1-5H3,(H,43,51)(H,44,50)(H,45,49)/t31-,32-,33-,34-,38-/m0/s1.
What are the key properties of (2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide?
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide has a molecular weight of 731.94 g/mol, XLogP of 4.37, 18 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-N-[(2S)-3-hydroxy-1-[methyl(pyridin-2-yl)amino]-1-oxopropan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 71717248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).