(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C40H70N10O11 — CID 16733952

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C40H70N10O11/c1-11-21(6)31(38(58)48-28(40(60)61)18-20(4)5)49-35(55)25(10)44-33(53)23(8)43-34(54)24(9)45-37(57)29-13-12-16-50(29)39(59)26(14-15-30(42)51)46-36(56)27(17-19(2)3)47-32(52)22(7)41/h19-29,31H,11-18,41H2,1-10H3,(H2,42,51)(H,43,54)(H,44,53)(H,45,57)(H,46,56)(H,47,52)(H,48,58)(H,49,55)(H,60,61)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,31-/m0/s1
InChIKeyZMEZZZZUBLSYRR-YBKOGJBJSA-N
MW867.06 g/mol
LogP-1.73
Rot. Bonds25

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 16733952) has the molecular formula C40H70N10O11 and a molecular weight of 867.06 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID16733952
Molecular FormulaC40H70N10O11
Molecular Weight867.06 g/mol
Exact Mass866.52
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C40H70N10O11/c1-11-21(6)31(38(58)48-28(40(60)61)18-20(4)5)49-35(55)25(10)44-33(53)23(8)43-34(54)24(9)45-37(57)29-13-12-16-50(29)39(59)26(14-15-30(42)51)46-36(56)27(17-19(2)3)47-32(52)22(7)41/h19-29,31H,11-18,41H2,1-10H3,(H2,42,51)(H,43,54)(H,44,53)(H,45,57)(H,46,56)(H,47,52)(H,48,58)(H,49,55)(H,60,61)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,31-/m0/s1
InChIKeyZMEZZZZUBLSYRR-YBKOGJBJSA-N
XLogP-1.73
TPSA330.42 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.06
LogP ≤ 5-1.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18482544
5-amino-2-[[4-amino-2-[[2-[[2-[[2-[[2-[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18924506
(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)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 10213892
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 10233856
5-amino-2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18236440
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 175891916
(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 175892174
5-amino-2-[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18297005
(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 11387928
5-amino-2-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-5-oxopentanoic acid
CID 18299943
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 46244539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 16733952) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZMEZZZZUBLSYRR-YBKOGJBJSA-N. The full InChI is InChI=1S/C40H70N10O11/c1-11-21(6)31(38(58)48-28(40(60)61)18-20(4)5)49-35(55)25(10)44-33(53)23(8)43-34(54)24(9)45-37(57)29-13-12-16-50(29)39(59)26(14-15-30(42)51)46-36(56)27(17-19(2)3)47-32(52)22(7)41/h19-29,31H,11-18,41H2,1-10H3,(H2,42,51)(H,43,54)(H,44,53)(H,45,57)(H,46,56)(H,47,52)(H,48,58)(H,49,55)(H,60,61)/t21-,22-,23-,24-,25-,26-,27-,28-,29-,31-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 867.06 g/mol, XLogP of -1.73, 25 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 16733952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).