(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C38H64N9O18P — CID 134826820

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C38H64N9O18P/c1-7-19(6)28(40)35(57)46-30(18(4)5)37(59)47-14-8-9-24(47)34(56)43-22(15-25(39)48)32(54)44-23(16-65-66(62,63)64)33(55)45-29(17(2)3)36(58)41-20(10-12-26(49)50)31(53)42-21(38(60)61)11-13-27(51)52/h17-24,28-30H,7-16,40H2,1-6H3,(H2,39,48)(H,41,58)(H,42,53)(H,43,56)(H,44,54)(H,45,55)(H,46,57)(H,49,50)(H,51,52)(H,60,61)(H2,62,63,64)/t19-,20-,21-,22-,23-,24-,28-,29-,30-/m0/s1
InChIKeyXKJUWNNPBQEGQD-RBXVSGTMSA-N
MW965.95 g/mol
LogP-3.63
Rot. Bonds29

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 134826820) has the molecular formula C38H64N9O18P and a molecular weight of 965.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
PubChem CID134826820
Molecular FormulaC38H64N9O18P
Molecular Weight965.95 g/mol
Exact Mass965.41
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C38H64N9O18P/c1-7-19(6)28(40)35(57)46-30(18(4)5)37(59)47-14-8-9-24(47)34(56)43-22(15-25(39)48)32(54)44-23(16-65-66(62,63)64)33(55)45-29(17(2)3)36(58)41-20(10-12-26(49)50)31(53)42-21(38(60)61)11-13-27(51)52/h17-24,28-30H,7-16,40H2,1-6H3,(H2,39,48)(H,41,58)(H,42,53)(H,43,56)(H,44,54)(H,45,55)(H,46,57)(H,49,50)(H,51,52)(H,60,61)(H2,62,63,64)/t19-,20-,21-,22-,23-,24-,28-,29-,30-/m0/s1
InChIKeyXKJUWNNPBQEGQD-RBXVSGTMSA-N
XLogP-3.63
TPSA442.68 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.95
LogP ≤ 5-3.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 53372685
(2S)-2-[[(2R)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 162965954
2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 85338091
2-[[5-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18297123
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 162880772
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18293696
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698558
5-amino-2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18297065
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid;hydrate
CID 154701466
(4S)-5-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 134826572
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 175753449
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 175692056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 134826820) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The InChIKey is XKJUWNNPBQEGQD-RBXVSGTMSA-N. The full InChI is InChI=1S/C38H64N9O18P/c1-7-19(6)28(40)35(57)46-30(18(4)5)37(59)47-14-8-9-24(47)34(56)43-22(15-25(39)48)32(54)44-23(16-65-66(62,63)64)33(55)45-29(17(2)3)36(58)41-20(10-12-26(49)50)31(53)42-21(38(60)61)11-13-27(51)52/h17-24,28-30H,7-16,40H2,1-6H3,(H2,39,48)(H,41,58)(H,42,53)(H,43,56)(H,44,54)(H,45,55)(H,46,57)(H,49,50)(H,51,52)(H,60,61)(H2,62,63,64)/t19-,20-,21-,22-,23-,24-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 965.95 g/mol, XLogP of -3.63, 29 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-phosphonooxypropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 134826820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).