(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid

C43H59N7O11 — CID 11766088

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cn(COCc2ccccc2)cn1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C43H59N7O11/c1-8-27(2)36(49-38(53)33(48-42(58)61-43(5,6)7)19-20-35(51)60-24-31-17-13-10-14-18-31)40(55)45-28(3)37(52)47-34(39(54)46-29(4)41(56)57)21-32-22-50(25-44-32)26-59-23-30-15-11-9-12-16-30/h9-18,22,25,27-29,33-34,36H,8,19-21,23-24,26H2,1-7H3,(H,45,55)(H,46,54)(H,47,52)(H,48,58)(H,49,53)(H,56,57)/t27?,28-,29-,33-,34-,36-/m0/s1
InChIKeyKSYKLJBVWVKALD-JRINAQPOSA-N
MW849.98 g/mol
LogP3.13
Rot. Bonds23

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid (PubChem CID 11766088) has the molecular formula C43H59N7O11 and a molecular weight of 849.98 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid
PubChem CID11766088
Molecular FormulaC43H59N7O11
Molecular Weight849.98 g/mol
Exact Mass849.43
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cn(COCc2ccccc2)cn1)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C43H59N7O11/c1-8-27(2)36(49-38(53)33(48-42(58)61-43(5,6)7)19-20-35(51)60-24-31-17-13-10-14-18-31)40(55)45-28(3)37(52)47-34(39(54)46-29(4)41(56)57)21-32-22-50(25-44-32)26-59-23-30-15-11-9-12-16-30/h9-18,22,25,27-29,33-34,36H,8,19-21,23-24,26H2,1-7H3,(H,45,55)(H,46,54)(H,47,52)(H,48,58)(H,49,53)(H,56,57)/t27?,28-,29-,33-,34-,36-/m0/s1
InChIKeyKSYKLJBVWVKALD-JRINAQPOSA-N
XLogP3.13
TPSA245.38 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.98
LogP ≤ 53.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

cyclohexyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propan-2-yl]amino]propan-2-yl]amino]pentanoate
CID 10919912
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964
benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 98607552
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
benzyl (4S)-5-amino-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 7289349
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360
dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
CID 166879231
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493
tert-butyl (4S)-5-[[(2S)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoate
CID 134694219
benzyl 5-amino-4-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoyl]amino]-5-oxopentanoate
CID 46499338
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129441312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid (CID 11766088) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid is CCC(C)[C@H](NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cn(COCc2ccccc2)cn1)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid?
The InChIKey is KSYKLJBVWVKALD-JRINAQPOSA-N. The full InChI is InChI=1S/C43H59N7O11/c1-8-27(2)36(49-38(53)33(48-42(58)61-43(5,6)7)19-20-35(51)60-24-31-17-13-10-14-18-31)40(55)45-28(3)37(52)47-34(39(54)46-29(4)41(56)57)21-32-22-50(25-44-32)26-59-23-30-15-11-9-12-16-30/h9-18,22,25,27-29,33-34,36H,8,19-21,23-24,26H2,1-7H3,(H,45,55)(H,46,54)(H,47,52)(H,48,58)(H,49,53)(H,56,57)/t27?,28-,29-,33-,34-,36-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid has a molecular weight of 849.98 g/mol, XLogP of 3.13, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-[1-(phenylmethoxymethyl)imidazol-4-yl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 11766088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).