(2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide

C42H59N5O6 — CID 58177886

IUPAC(2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide
SMILESCC(C)C[C@H](CCCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(C)C)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(C)C
InChIInChI=1S/C42H59N5O6/c1-27(2)19-32(41(52)47-38(40(51)28(3)4)21-31-15-17-35(48)18-16-31)13-10-14-39(50)37(20-30-11-8-7-9-12-30)46-42(53)33(22-34-24-43-26-45-34)23-36(49)25-44-29(5)6/h7-9,11-12,15-18,24,26-29,32-33,37-38,44,48H,10,13-14,19-23,25H2,1-6H3,(H,43,45)(H,46,53)(H,47,52)/t32-,33+,37-,38-/m0/s1
InChIKeyCMVHQBWVERUMMG-UAEXSGNPSA-N
MW729.96 g/mol
LogP5.31
Rot. Bonds24

About (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide

(2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide (PubChem CID 58177886) has the molecular formula C42H59N5O6 and a molecular weight of 729.96 g/mol. Its IUPAC name is (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide.

Molecular Properties

Compound Name(2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide
PubChem CID58177886
Molecular FormulaC42H59N5O6
Molecular Weight729.96 g/mol
Exact Mass729.45
IUPAC Name(2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide
SMILESCC(C)C[C@H](CCCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(C)C)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(C)C
InChIInChI=1S/C42H59N5O6/c1-27(2)19-32(41(52)47-38(40(51)28(3)4)21-31-15-17-35(48)18-16-31)13-10-14-39(50)37(20-30-11-8-7-9-12-30)46-42(53)33(22-34-24-43-26-45-34)23-36(49)25-44-29(5)6/h7-9,11-12,15-18,24,26-29,32-33,37-38,44,48H,10,13-14,19-23,25H2,1-6H3,(H,43,45)(H,46,53)(H,47,52)/t32-,33+,37-,38-/m0/s1
InChIKeyCMVHQBWVERUMMG-UAEXSGNPSA-N
XLogP5.31
TPSA170.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.96
LogP ≤ 55.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 18239898
N-[(4R)-5-[[(2R,5R)-5-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-4-(1H-imidazol-5-ylmethyl)-2,5-dioxopentyl]benzamide
CID 160775247
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18496986
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 22696960
N-[(4S,7S)-7-amino-8-(1H-imidazol-5-yl)-2-methyl-5,6-dioxooctan-4-yl]-2-benzyl-7-phenylheptanamide
CID 56622283
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18500023
(2S)-N-[(2S,5R)-5-acetyl-8-amino-1-(1H-imidazol-5-yl)-3-oxooctan-2-yl]-2-methyl-3-phenylpropanamide
CID 160509928
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18232041
N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S,7R)-1-(diaminomethylideneamino)-7-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-9-methyl-5-oxodecan-4-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-1-hydroxy-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
CID 58528510
4-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18496983
3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18494042
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 44538194

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide?
The IUPAC name of (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide (CID 58177886) is (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide.
What is the SMILES notation for (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide?
The canonical SMILES for (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide is CC(C)C[C@H](CCCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(C)C)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C(C)C.
What is the InChIKey of (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide?
The InChIKey is CMVHQBWVERUMMG-UAEXSGNPSA-N. The full InChI is InChI=1S/C42H59N5O6/c1-27(2)19-32(41(52)47-38(40(51)28(3)4)21-31-15-17-35(48)18-16-31)13-10-14-39(50)37(20-30-11-8-7-9-12-30)46-42(53)33(22-34-24-43-26-45-34)23-36(49)25-44-29(5)6/h7-9,11-12,15-18,24,26-29,32-33,37-38,44,48H,10,13-14,19-23,25H2,1-6H3,(H,43,45)(H,46,53)(H,47,52)/t32-,33+,37-,38-/m0/s1.
What are the key properties of (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide?
(2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide has a molecular weight of 729.96 g/mol, XLogP of 5.31, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-N-[(2S)-1-(4-hydroxyphenyl)-4-methyl-3-oxopentan-2-yl]-7-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-(2-methylpropyl)-6-oxo-8-phenyloctanamide is sourced from PubChem (CID 58177886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).