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

C48H73N9O6 — CID 14803056

IUPAC(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-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](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C48H73N9O6/c1-8-32(4)43(46(62)52-29-35-21-15-16-22-51-35)56-44(60)37(31(2)3)26-41(58)38(23-33-17-11-9-12-18-33)55-45(61)40(25-36-28-50-30-53-36)57(7)47(63)39(24-34-19-13-10-14-20-34)54-42(59)27-48(5,6)49/h10,13-16,19-22,28,30-33,37-41,43,58H,8-9,11-12,17-18,23-27,29,49H2,1-7H3,(H,50,53)(H,52,62)(H,54,59)(H,55,61)(H,56,60)/t32-,37-,38-,39-,40-,41-,43-/m0/s1
InChIKeyHVUWIXKTJXRPID-GDPXIWGCSA-N
MW872.17 g/mol
LogP4.35
Rot. Bonds24

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

(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide (PubChem CID 14803056) has the molecular formula C48H73N9O6 and a molecular weight of 872.17 g/mol. Its IUPAC name is (2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide.

Molecular Properties

Compound Name(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
PubChem CID14803056
Molecular FormulaC48H73N9O6
Molecular Weight872.17 g/mol
Exact Mass871.57
IUPAC Name(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-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](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C48H73N9O6/c1-8-32(4)43(46(62)52-29-35-21-15-16-22-51-35)56-44(60)37(31(2)3)26-41(58)38(23-33-17-11-9-12-18-33)55-45(61)40(25-36-28-50-30-53-36)57(7)47(63)39(24-34-19-13-10-14-20-34)54-42(59)27-48(5,6)49/h10,13-16,19-22,28,30-33,37-41,43,58H,8-9,11-12,17-18,23-27,29,49H2,1-7H3,(H,50,53)(H,52,62)(H,54,59)(H,55,61)(H,56,60)/t32-,37-,38-,39-,40-,41-,43-/m0/s1
InChIKeyHVUWIXKTJXRPID-GDPXIWGCSA-N
XLogP4.35
TPSA224.53 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.17
LogP ≤ 54.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

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Related Compounds

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CID 57646441

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?
The IUPAC name of (2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide (CID 14803056) is (2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide.
What is the SMILES notation for (2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?
The canonical SMILES for (2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-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](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N)C(C)C)C(=O)NCc1ccccn1.
What is the InChIKey of (2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?
The InChIKey is HVUWIXKTJXRPID-GDPXIWGCSA-N. The full InChI is InChI=1S/C48H73N9O6/c1-8-32(4)43(46(62)52-29-35-21-15-16-22-51-35)56-44(60)37(31(2)3)26-41(58)38(23-33-17-11-9-12-18-33)55-45(61)40(25-36-28-50-30-53-36)57(7)47(63)39(24-34-19-13-10-14-20-34)54-42(59)27-48(5,6)49/h10,13-16,19-22,28,30-33,37-41,43,58H,8-9,11-12,17-18,23-27,29,49H2,1-7H3,(H,50,53)(H,52,62)(H,54,59)(H,55,61)(H,56,60)/t32-,37-,38-,39-,40-,41-,43-/m0/s1.
What are the key properties of (2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?
(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide has a molecular weight of 872.17 g/mol, XLogP of 4.35, 24 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[(3-amino-3-methylbutanoyl)amino]-3-phenylpropanoyl]-methylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-hydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide is sourced from PubChem (CID 14803056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).