2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C53H78N10O9 — CID 14803067

IUPAC2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CCC(N)C(=O)O)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C53H78N10O9/c1-6-34(4)47(51(69)57-31-37-20-13-14-24-56-37)61-48(66)39(33(2)3)29-45(64)41(26-35-16-9-7-10-17-35)59-50(68)44(28-38-30-55-32-58-38)62(5)52(70)42(27-36-18-11-8-12-19-36)60-49(67)43-21-15-25-63(43)46(65)23-22-40(54)53(71)72/h8,11-14,18-20,24,30,32-35,39-45,47,64H,6-7,9-10,15-17,21-23,25-29,31,54H2,1-5H3,(H,55,58)(H,57,69)(H,59,68)(H,60,67)(H,61,66)(H,71,72)
InChIKeyJHXMNPPHLROWJR-UHFFFAOYSA-N
MW999.27 g/mol
LogP3.41
Rot. Bonds27

About 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 14803067) has the molecular formula C53H78N10O9 and a molecular weight of 999.27 g/mol. Its IUPAC name is 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID14803067
Molecular FormulaC53H78N10O9
Molecular Weight999.27 g/mol
Exact Mass998.60
IUPAC Name2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CCC(N)C(=O)O)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C53H78N10O9/c1-6-34(4)47(51(69)57-31-37-20-13-14-24-56-37)61-48(66)39(33(2)3)29-45(64)41(26-35-16-9-7-10-17-35)59-50(68)44(28-38-30-55-32-58-38)62(5)52(70)42(27-36-18-11-8-12-19-36)60-49(67)43-21-15-25-63(43)46(65)23-22-40(54)53(71)72/h8,11-14,18-20,24,30,32-35,39-45,47,64H,6-7,9-10,15-17,21-23,25-29,31,54H2,1-5H3,(H,55,58)(H,57,69)(H,59,68)(H,60,67)(H,61,66)(H,71,72)
InChIKeyJHXMNPPHLROWJR-UHFFFAOYSA-N
XLogP3.41
TPSA282.14 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.27
LogP ≤ 53.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,5R,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 10328473
1-(2,2-dimethylpropanoyl)-N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-methyl-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 102504294
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-phenoxyacetyl)amino]propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
CID 5481405
2-[[8-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-[(1-oxidopyridin-1-ium-2-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
CID 70685708
(2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
CID 50897104
N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]azepane-1-carboxamide
CID 10818164
(2S)-2-(cyclohexylcarbamoylamino)-N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-N-methyl-3-phenylpropanamide
CID 54091892
N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride
CID 70042867
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4-dihydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 5481395
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S)-2-methylbutyl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 122407428
(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 10931098
[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-(3-oxo-3-thiomorpholin-4-ylpropyl)carbamate
CID 14653671

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 14803067) is 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cnc[nH]1)N(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)CCC(N)C(=O)O)C(C)C)C(=O)NCc1ccccn1.
What is the InChIKey of 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is JHXMNPPHLROWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78N10O9/c1-6-34(4)47(51(69)57-31-37-20-13-14-24-56-37)61-48(66)39(33(2)3)29-45(64)41(26-35-16-9-7-10-17-35)59-50(68)44(28-38-30-55-32-58-38)62(5)52(70)42(27-36-18-11-8-12-19-36)60-49(67)43-21-15-25-63(43)46(65)23-22-40(54)53(71)72/h8,11-14,18-20,24,30,32-35,39-45,47,64H,6-7,9-10,15-17,21-23,25-29,31,54H2,1-5H3,(H,55,58)(H,57,69)(H,59,68)(H,60,67)(H,61,66)(H,71,72).
What are the key properties of 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 999.27 g/mol, XLogP of 3.41, 27 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[[1-[[1-[[1-cyclohexyl-3-hydroxy-6-methyl-5-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 14803067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).