(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C47H76N10O15 — CID 45107933

IUPAC(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C47H76N10O15/c1-9-25(6)37(44(68)51-28(16-17-34(58)59)39(63)50-27(8)47(71)72)55-43(67)36(24(4)5)54-38(62)26(7)49-40(64)31(22-35(60)61)52-41(65)30(21-23(2)3)53-42(66)32-14-11-19-56(32)46(70)33-15-12-20-57(33)45(69)29-13-10-18-48-29/h23-33,36-37,48H,9-22H2,1-8H3,(H,49,64)(H,50,63)(H,51,68)(H,52,65)(H,53,66)(H,54,62)(H,55,67)(H,58,59)(H,60,61)(H,71,72)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKeyXXYHUUUNMRCYDY-SPHFJMLGSA-N
MW1021.18 g/mol
LogP-1.67
Rot. Bonds27

About (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 45107933) has the molecular formula C47H76N10O15 and a molecular weight of 1021.18 g/mol. Its IUPAC name is (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID45107933
Molecular FormulaC47H76N10O15
Molecular Weight1021.18 g/mol
Exact Mass1020.55
IUPAC Name(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C47H76N10O15/c1-9-25(6)37(44(68)51-28(16-17-34(58)59)39(63)50-27(8)47(71)72)55-43(67)36(24(4)5)54-38(62)26(7)49-40(64)31(22-35(60)61)52-41(65)30(21-23(2)3)53-42(66)32-14-11-19-56(32)46(70)33-15-12-20-57(33)45(69)29-13-10-18-48-29/h23-33,36-37,48H,9-22H2,1-8H3,(H,49,64)(H,50,63)(H,51,68)(H,52,65)(H,53,66)(H,54,62)(H,55,67)(H,58,59)(H,60,61)(H,71,72)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKeyXXYHUUUNMRCYDY-SPHFJMLGSA-N
XLogP-1.67
TPSA368.25 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.18
LogP ≤ 5-1.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxo-3-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 10078758
(2S)-2-[[(2S)-4-carboxy-2-[[(2S,3S)-2-[[2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
CID 24768825
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 10234475
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]butanedioic acid
CID 11182366
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 175810426
(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 175891960
3-[[5-amino-2-[[1-[4-methyl-2-[[3-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 22731639
(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175891642
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 11571491
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 11193991
(4S)-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175740115
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 53385903

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 45107933) is (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is XXYHUUUNMRCYDY-SPHFJMLGSA-N. The full InChI is InChI=1S/C47H76N10O15/c1-9-25(6)37(44(68)51-28(16-17-34(58)59)39(63)50-27(8)47(71)72)55-43(67)36(24(4)5)54-38(62)26(7)49-40(64)31(22-35(60)61)52-41(65)30(21-23(2)3)53-42(66)32-14-11-19-56(32)46(70)33-15-12-20-57(33)45(69)29-13-10-18-48-29/h23-33,36-37,48H,9-22H2,1-8H3,(H,49,64)(H,50,63)(H,51,68)(H,52,65)(H,53,66)(H,54,62)(H,55,67)(H,58,59)(H,60,61)(H,71,72)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1.
What are the key properties of (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1021.18 g/mol, XLogP of -1.67, 27 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 45107933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).