2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C42H58N10O13S — CID 175921698

IUPAC2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C42H58N10O13S/c1-23(47-39(62)30(22-66)51-41(64)35(43)24(2)54)36(59)44-18-32(55)48-28(17-26-12-7-4-8-13-26)42(65)52-15-9-14-31(52)40(63)45-19-33(56)49-29(21-53)38(61)50-27(37(60)46-20-34(57)58)16-25-10-5-3-6-11-25/h3-8,10-13,23-24,27-31,35,53-54,66H,9,14-22,43H2,1-2H3,(H,44,59)(H,45,63)(H,46,60)(H,47,62)(H,48,55)(H,49,56)(H,50,61)(H,51,64)(H,57,58)/t23-,24+,27-,28-,29-,30-,31-,35-/m0/s1
InChIKeyBQOZHNLRABJNHM-SSCYCBOOSA-N
MW943.05 g/mol
LogP-5.03
Rot. Bonds25

About 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 175921698) has the molecular formula C42H58N10O13S and a molecular weight of 943.05 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID175921698
Molecular FormulaC42H58N10O13S
Molecular Weight943.05 g/mol
Exact Mass942.39
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESC[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C42H58N10O13S/c1-23(47-39(62)30(22-66)51-41(64)35(43)24(2)54)36(59)44-18-32(55)48-28(17-26-12-7-4-8-13-26)42(65)52-15-9-14-31(52)40(63)45-19-33(56)49-29(21-53)38(61)50-27(37(60)46-20-34(57)58)16-25-10-5-3-6-11-25/h3-8,10-13,23-24,27-31,35,53-54,66H,9,14-22,43H2,1-2H3,(H,44,59)(H,45,63)(H,46,60)(H,47,62)(H,48,55)(H,49,56)(H,50,61)(H,51,64)(H,57,58)/t23-,24+,27-,28-,29-,30-,31-,35-/m0/s1
InChIKeyBQOZHNLRABJNHM-SSCYCBOOSA-N
XLogP-5.03
TPSA356.89 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.05
LogP ≤ 5-5.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10033929
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18746980
(4S)-5-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[[(2R)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 175691374
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 175744814
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10147573
(2R)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 175905802
(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 10191558
(3S)-3-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 162672791
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 10167332
(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 11988500
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238397
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18238284

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 175921698) is 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is BQOZHNLRABJNHM-SSCYCBOOSA-N. The full InChI is InChI=1S/C42H58N10O13S/c1-23(47-39(62)30(22-66)51-41(64)35(43)24(2)54)36(59)44-18-32(55)48-28(17-26-12-7-4-8-13-26)42(65)52-15-9-14-31(52)40(63)45-19-33(56)49-29(21-53)38(61)50-27(37(60)46-20-34(57)58)16-25-10-5-3-6-11-25/h3-8,10-13,23-24,27-31,35,53-54,66H,9,14-22,43H2,1-2H3,(H,44,59)(H,45,63)(H,46,60)(H,47,62)(H,48,55)(H,49,56)(H,50,61)(H,51,64)(H,57,58)/t23-,24+,27-,28-,29-,30-,31-,35-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 943.05 g/mol, XLogP of -5.03, 25 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 175921698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).