(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide

C32H53N9O9 — CID 176672094

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
SMILESCNCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C32H53N9O9/c1-19(35-25(43)11-12-33-4)28(46)38-22(18-42)32(50)41-16-8-10-24(41)30(48)36-20(2)27(45)37-21(3)31(49)40-15-7-9-23(40)29(47)34-17-26(44)39-13-5-6-14-39/h19-24,33,42H,5-18H2,1-4H3,(H,34,47)(H,35,43)(H,36,48)(H,37,45)(H,38,46)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyGGUURKBTERAGOL-BTNSXGMBSA-N
MW707.83 g/mol
LogP-3.69
Rot. Bonds16

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 176672094) has the molecular formula C32H53N9O9 and a molecular weight of 707.83 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
PubChem CID176672094
Molecular FormulaC32H53N9O9
Molecular Weight707.83 g/mol
Exact Mass707.40
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
SMILESCNCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C32H53N9O9/c1-19(35-25(43)11-12-33-4)28(46)38-22(18-42)32(50)41-16-8-10-24(41)30(48)36-20(2)27(45)37-21(3)31(49)40-15-7-9-23(40)29(47)34-17-26(44)39-13-5-6-14-39/h19-24,33,42H,5-18H2,1-4H3,(H,34,47)(H,35,43)(H,36,48)(H,37,45)(H,38,46)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyGGUURKBTERAGOL-BTNSXGMBSA-N
XLogP-3.69
TPSA238.69 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 5-3.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

3-hydroxy-2-[2-[[1-[2-[[1-[2-[2-[[1-[3-hydroxy-2-[2-[3-(propan-2-ylamino)propanoylamino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
CID 176672068
2-[[1-[2-[[1-[2-[(2-aminoacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 18347853
(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 56933306
2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18759408
1-[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18485056
(2S)-N-(2-amino-2-oxoethyl)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 25148944
2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18743387
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10011080
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 45484472
(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192538
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 175735293
(2S)-1-[(2S)-2-(cyclopropanecarbonylamino)propanoyl]-N-[(2S)-1-(dodecylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 102375699

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide (CID 176672094) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide is CNCCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
The InChIKey is GGUURKBTERAGOL-BTNSXGMBSA-N. The full InChI is InChI=1S/C32H53N9O9/c1-19(35-25(43)11-12-33-4)28(46)38-22(18-42)32(50)41-16-8-10-24(41)30(48)36-20(2)27(45)37-21(3)31(49)40-15-7-9-23(40)29(47)34-17-26(44)39-13-5-6-14-39/h19-24,33,42H,5-18H2,1-4H3,(H,34,47)(H,35,43)(H,36,48)(H,37,45)(H,38,46)/t19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 707.83 g/mol, XLogP of -3.69, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-2-[3-(methylamino)propanoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 176672094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).