(2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C26H37N7O7 — CID 10209743

IUPAC(2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)CN)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C26H37N7O7/c1-15(30-21(35)13-27)24(38)29-14-22(36)32-10-3-5-20(32)26(40)33-11-2-4-19(33)25(39)31-18(23(28)37)12-16-6-8-17(34)9-7-16/h6-9,15,18-20,34H,2-5,10-14,27H2,1H3,(H2,28,37)(H,29,38)(H,30,35)(H,31,39)/t15-,18-,19-,20+/m0/s1
InChIKeyLFQBCFDUMLIJFG-MVJPYGJCSA-N
MW559.62 g/mol
LogP-2.53
Rot. Bonds11

About (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 10209743) has the molecular formula C26H37N7O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID10209743
Molecular FormulaC26H37N7O7
Molecular Weight559.62 g/mol
Exact Mass559.28
IUPAC Name(2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)CN)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIInChI=1S/C26H37N7O7/c1-15(30-21(35)13-27)24(38)29-14-22(36)32-10-3-5-20(32)26(40)33-11-2-4-19(33)25(39)31-18(23(28)37)12-16-6-8-17(34)9-7-16/h6-9,15,18-20,34H,2-5,10-14,27H2,1H3,(H2,28,37)(H,29,38)(H,30,35)(H,31,39)/t15-,18-,19-,20+/m0/s1
InChIKeyLFQBCFDUMLIJFG-MVJPYGJCSA-N
XLogP-2.53
TPSA217.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.62
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]azetidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10280651
(2S)-1-[(2S)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10438090
(2R,4R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 10209417
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22705517
1-acetyl-N-[1-[2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 20841867
2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 22610881
(2S)-1-acetyl-N-[2-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10127616
4-amino-2-[[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 19953067
1-[(2R)-1-[2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 134692760
2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18492131
(2S)-1-(2-aminoacetyl)-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 71354318
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18490610

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 10209743) is (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)CN)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.
What is the InChIKey of (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LFQBCFDUMLIJFG-MVJPYGJCSA-N. The full InChI is InChI=1S/C26H37N7O7/c1-15(30-21(35)13-27)24(38)29-14-22(36)32-10-3-5-20(32)26(40)33-11-2-4-19(33)25(39)31-18(23(28)37)12-16-6-8-17(34)9-7-16/h6-9,15,18-20,34H,2-5,10-14,27H2,1H3,(H2,28,37)(H,29,38)(H,30,35)(H,31,39)/t15-,18-,19-,20+/m0/s1.
What are the key properties of (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 559.62 g/mol, XLogP of -2.53, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-1-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10209743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).