5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C17H27N5O8 — CID 18482461

IUPAC5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H27N5O8/c18-9(3-5-12(19)23)17(30)22-7-1-2-11(22)16(29)21-10(4-6-13(24)25)15(28)20-8-14(26)27/h9-11H,1-8,18H2,(H2,19,23)(H,20,28)(H,21,29)(H,24,25)(H,26,27)
InChIKeyBIZUYMZJYMQIRC-UHFFFAOYSA-N
MW429.43 g/mol
LogP-2.88
Rot. Bonds12

About 5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 18482461) has the molecular formula C17H27N5O8 and a molecular weight of 429.43 g/mol. Its IUPAC name is 5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID18482461
Molecular FormulaC17H27N5O8
Molecular Weight429.43 g/mol
Exact Mass429.19
IUPAC Name5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H27N5O8/c18-9(3-5-12(19)23)17(30)22-7-1-2-11(22)16(29)21-10(4-6-13(24)25)15(28)20-8-14(26)27/h9-11H,1-8,18H2,(H2,19,23)(H,20,28)(H,21,29)(H,24,25)(H,26,27)
InChIKeyBIZUYMZJYMQIRC-UHFFFAOYSA-N
XLogP-2.88
TPSA222.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.43
LogP ≤ 5-2.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]acetic acid
CID 18482361
2-[[5-amino-2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22698300
4-amino-5-[2-[[4-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698224
2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698283
4-amino-5-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698240
2-[[5-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18482478
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18260159
2-[[3-carboxy-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 18482433
4-amino-5-[2-[[4-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698282
2-[[4-carboxy-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanedioic acid
CID 22657764
2-[[5-amino-2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22657784
(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134826325

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 18482461) is 5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is NC(=O)CCC(N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of 5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is BIZUYMZJYMQIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O8/c18-9(3-5-12(19)23)17(30)22-7-1-2-11(22)16(29)21-10(4-6-13(24)25)15(28)20-8-14(26)27/h9-11H,1-8,18H2,(H2,19,23)(H,20,28)(H,21,29)(H,24,25)(H,26,27).
What are the key properties of 5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 429.43 g/mol, XLogP of -2.88, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethylamino)-4-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18482461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).