2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid

C38H59N9O10S — CID 57278845

IUPAC2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C38H59N9O10S/c1-5-22(4)32(41)37(56)43-24(13-14-29(39)48)34(53)44-26(17-30(40)49)35(54)46-27(20-58-19-23-10-7-6-8-11-23)38(57)47-15-9-12-28(47)36(55)45-25(16-21(2)3)33(52)42-18-31(50)51/h6-8,10-11,21-22,24-28,32H,5,9,12-20,41H2,1-4H3,(H2,39,48)(H2,40,49)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,54)(H,50,51)/t22-,24-,25-,26-,27-,28-,32-/m0/s1
InChIKeyIFSRDOWEJUBRDO-ZVDAKTGKSA-N
MW834.01 g/mol
LogP-1.39
Rot. Bonds25

About 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 57278845) has the molecular formula C38H59N9O10S and a molecular weight of 834.01 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
PubChem CID57278845
Molecular FormulaC38H59N9O10S
Molecular Weight834.01 g/mol
Exact Mass833.41
IUPAC Name2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C38H59N9O10S/c1-5-22(4)32(41)37(56)43-24(13-14-29(39)48)34(53)44-26(17-30(40)49)35(54)46-27(20-58-19-23-10-7-6-8-11-23)38(57)47-15-9-12-28(47)36(55)45-25(16-21(2)3)33(52)42-18-31(50)51/h6-8,10-11,21-22,24-28,32H,5,9,12-20,41H2,1-4H3,(H2,39,48)(H2,40,49)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,54)(H,50,51)/t22-,24-,25-,26-,27-,28-,32-/m0/s1
InChIKeyIFSRDOWEJUBRDO-ZVDAKTGKSA-N
XLogP-1.39
TPSA315.31 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.01
LogP ≤ 5-1.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10168315
CID 50925410
CID 50925410
(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 135056304
(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 10124168
2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-benzyl-2-oxopiperazin-1-yl]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 12000418
2-[[1-[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18501692
4-[(2-amino-3-methylpentanoyl)amino]-5-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18293704
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 10148326
4-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18297111
1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18293863
2-[[5-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18297123
5-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18297065

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 57278845) is 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?
The InChIKey is IFSRDOWEJUBRDO-ZVDAKTGKSA-N. The full InChI is InChI=1S/C38H59N9O10S/c1-5-22(4)32(41)37(56)43-24(13-14-29(39)48)34(53)44-26(17-30(40)49)35(54)46-27(20-58-19-23-10-7-6-8-11-23)38(57)47-15-9-12-28(47)36(55)45-25(16-21(2)3)33(52)42-18-31(50)51/h6-8,10-11,21-22,24-28,32H,5,9,12-20,41H2,1-4H3,(H2,39,48)(H2,40,49)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,54)(H,50,51)/t22-,24-,25-,26-,27-,28-,32-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 834.01 g/mol, XLogP of -1.39, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 57278845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).