2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C41H55N7O9 — CID 155104123

IUPAC2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C41H55N7O9/c1-3-25(2)35(41(56)57)45-38(53)32-13-7-19-46(32)34(50)24-43-36(51)31-12-8-21-48(31)40(55)30(23-26-10-5-4-6-11-26)44-37(52)33-14-9-20-47(33)39(54)29(42)22-27-15-17-28(49)18-16-27/h4-6,10-11,15-18,25,29-33,35,49H,3,7-9,12-14,19-24,42H2,1-2H3,(H,43,51)(H,44,52)(H,45,53)(H,56,57)/t25?,29?,30?,31-,32-,33-,35?/m0/s1
InChIKeyRKYJTDSQXOMDAD-WFAUIHGDSA-N
MW789.93 g/mol
LogP0.69
Rot. Bonds16

About 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 155104123) has the molecular formula C41H55N7O9 and a molecular weight of 789.93 g/mol. Its IUPAC name is 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID155104123
Molecular FormulaC41H55N7O9
Molecular Weight789.93 g/mol
Exact Mass789.41
IUPAC Name2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C41H55N7O9/c1-3-25(2)35(41(56)57)45-38(53)32-13-7-19-46(32)34(50)24-43-36(51)31-12-8-21-48(31)40(55)30(23-26-10-5-4-6-11-26)44-37(52)33-14-9-20-47(33)39(54)29(42)22-27-15-17-28(49)18-16-27/h4-6,10-11,15-18,25,29-33,35,49H,3,7-9,12-14,19-24,42H2,1-2H3,(H,43,51)(H,44,52)(H,45,53)(H,56,57)/t25?,29?,30?,31-,32-,33-,35?/m0/s1
InChIKeyRKYJTDSQXOMDAD-WFAUIHGDSA-N
XLogP0.69
TPSA231.78 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.93
LogP ≤ 50.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22659546
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296897
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
CID 18300304
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 10391976
(2S)-1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 94480252
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18482243
3-amino-4-[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252287
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 71572721
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-1-[(2-oxo-3-phenylpropyl)amino]-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 25104568
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 14681104
2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19950303

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 155104123) is 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is RKYJTDSQXOMDAD-WFAUIHGDSA-N. The full InChI is InChI=1S/C41H55N7O9/c1-3-25(2)35(41(56)57)45-38(53)32-13-7-19-46(32)34(50)24-43-36(51)31-12-8-21-48(31)40(55)30(23-26-10-5-4-6-11-26)44-37(52)33-14-9-20-47(33)39(54)29(42)22-27-15-17-28(49)18-16-27/h4-6,10-11,15-18,25,29-33,35,49H,3,7-9,12-14,19-24,42H2,1-2H3,(H,43,51)(H,44,52)(H,45,53)(H,56,57)/t25?,29?,30?,31-,32-,33-,35?/m0/s1.
What are the key properties of 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 789.93 g/mol, XLogP of 0.69, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 155104123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).