(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

C44H77N11O15 — CID 175715811

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C44H77N11O15/c1-19(2)16-28(38(63)48-23(8)44(69)70)50-35(60)22(7)47-42(67)33(24(9)57)55-43(68)34(25(10)58)54-37(62)27(13-14-31(45)59)49-40(65)30(18-56)52-41(66)32(21(5)6)53-39(64)29(17-20(3)4)51-36(61)26-12-11-15-46-26/h19-30,32-34,46,56-58H,11-18H2,1-10H3,(H2,45,59)(H,47,67)(H,48,63)(H,49,65)(H,50,60)(H,51,61)(H,52,66)(H,53,64)(H,54,62)(H,55,68)(H,69,70)/t22-,23-,24+,25+,26-,27-,28-,29-,30-,32-,33-,34-/m0/s1
InChIKeyODCNXXXIWLNMOL-JAIFQYNASA-N
MW1000.16 g/mol
LogP-5.01
Rot. Bonds30

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 175715811) has the molecular formula C44H77N11O15 and a molecular weight of 1000.16 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID175715811
Molecular FormulaC44H77N11O15
Molecular Weight1000.16 g/mol
Exact Mass999.56
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C44H77N11O15/c1-19(2)16-28(38(63)48-23(8)44(69)70)50-35(60)22(7)47-42(67)33(24(9)57)55-43(68)34(25(10)58)54-37(62)27(13-14-31(45)59)49-40(65)30(18-56)52-41(66)32(21(5)6)53-39(64)29(17-20(3)4)51-36(61)26-12-11-15-46-26/h19-30,32-34,46,56-58H,11-18H2,1-10H3,(H2,45,59)(H,47,67)(H,48,63)(H,49,65)(H,50,60)(H,51,61)(H,52,66)(H,53,64)(H,54,62)(H,55,68)(H,69,70)/t22-,23-,24+,25+,26-,27-,28-,29-,30-,32-,33-,34-/m0/s1
InChIKeyODCNXXXIWLNMOL-JAIFQYNASA-N
XLogP-5.01
TPSA415.01 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.16
LogP ≤ 5-5.01
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 11320020
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid
CID 102356622
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 10213296
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid
CID 24896838
2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid
CID 52917433
4-[2-[[2-[[4-amino-2-[[3-hydroxy-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]propanoylamino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18006050
5-amino-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-5-oxopentanoic acid
CID 18223693
(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 71402544
2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]acetic acid
CID 175905692
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145457574
(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 145457511
3-hydroxy-2-[[3-hydroxy-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]butanoic acid
CID 18223703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 175715811) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is ODCNXXXIWLNMOL-JAIFQYNASA-N. The full InChI is InChI=1S/C44H77N11O15/c1-19(2)16-28(38(63)48-23(8)44(69)70)50-35(60)22(7)47-42(67)33(24(9)57)55-43(68)34(25(10)58)54-37(62)27(13-14-31(45)59)49-40(65)30(18-56)52-41(66)32(21(5)6)53-39(64)29(17-20(3)4)51-36(61)26-12-11-15-46-26/h19-30,32-34,46,56-58H,11-18H2,1-10H3,(H2,45,59)(H,47,67)(H,48,63)(H,49,65)(H,50,60)(H,51,61)(H,52,66)(H,53,64)(H,54,62)(H,55,68)(H,69,70)/t22-,23-,24+,25+,26-,27-,28-,29-,30-,32-,33-,34-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 1000.16 g/mol, XLogP of -5.01, 30 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 175715811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).