(2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide

C45H59N7O7 — CID 5496609

IUPAC(2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIInChI=1S/C45H59N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-40,42,55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35-,36-,39+,40-,42+/m0/s1
InChIKeyXQTVKUZOPAMSFM-PUXHQSLXSA-N
MW810.01 g/mol
LogP4.57
Rot. Bonds21

About (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide

(2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide (PubChem CID 5496609) has the molecular formula C45H59N7O7 and a molecular weight of 810.01 g/mol. Its IUPAC name is (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide
PubChem CID5496609
Molecular FormulaC45H59N7O7
Molecular Weight810.01 g/mol
Exact Mass809.45
IUPAC Name(2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIInChI=1S/C45H59N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-40,42,55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35-,36-,39+,40-,42+/m0/s1
InChIKeyXQTVKUZOPAMSFM-PUXHQSLXSA-N
XLogP4.57
TPSA204.50 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.01
LogP ≤ 54.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide?
The IUPAC name of (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide (CID 5496609) is (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide.
What is the SMILES notation for (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide?
The canonical SMILES for (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide is CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1.
What is the InChIKey of (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide?
The InChIKey is XQTVKUZOPAMSFM-PUXHQSLXSA-N. The full InChI is InChI=1S/C45H59N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-40,42,55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/t29-,35-,36-,39+,40-,42+/m0/s1.
What are the key properties of (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide?
(2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide has a molecular weight of 810.01 g/mol, XLogP of 4.57, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-6-cyclohexyl-3-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-4-oxo-2-propan-2-ylhexanamide is sourced from PubChem (CID 5496609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).