4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid

C24H28N6O12 — CID 156901229

IUPAC4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(NC(=O)CN1C(=O)C=CC1=O)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C24H28N6O12/c31-13(11-29-15(33)5-6-16(29)34)27-21(23(41)25-9-1-3-19(37)38)22(24(42)26-10-2-4-20(39)40)28-14(32)12-30-17(35)7-8-18(30)36/h5-8,21-22H,1-4,9-12H2,(H,25,41)(H,26,42)(H,27,31)(H,28,32)(H,37,38)(H,39,40)
InChIKeyAVQAXKCPFDYSRF-UHFFFAOYSA-N
MW592.52 g/mol
LogP-4.23
Rot. Bonds17

About 4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid

4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid (PubChem CID 156901229) has the molecular formula C24H28N6O12 and a molecular weight of 592.52 g/mol. Its IUPAC name is 4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid
PubChem CID156901229
Molecular FormulaC24H28N6O12
Molecular Weight592.52 g/mol
Exact Mass592.18
IUPAC Name4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C(NC(=O)CN1C(=O)C=CC1=O)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C24H28N6O12/c31-13(11-29-15(33)5-6-16(29)34)27-21(23(41)25-9-1-3-19(37)38)22(24(42)26-10-2-4-20(39)40)28-14(32)12-30-17(35)7-8-18(30)36/h5-8,21-22H,1-4,9-12H2,(H,25,41)(H,26,42)(H,27,31)(H,28,32)(H,37,38)(H,39,40)
InChIKeyAVQAXKCPFDYSRF-UHFFFAOYSA-N
XLogP-4.23
TPSA265.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.52
LogP ≤ 5-4.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
CID 172809084
3-[[2-[[2-(2-Carboxyethylamino)-2-oxoethyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoic acid
CID 20740612
3-[[2-[[2-[[2-[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 57945515
N-acetyl-N'-[3-(2,5-dioxopyrrol-1-yl)propyl]-2-(propanoylamino)butanediamide
CID 59481976
2,3-diamino-N,N'-bis[4-(2,5-dioxopyrrol-1-yl)butyl]butanediamide
CID 67459428
5-[[2-[(2-Amino-2-oxoethyl)amino]-2-oxoethyl]amino]-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid
CID 68170332
4-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[2-[[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide
CID 90385896
2-[[5-(Carboxymethylamino)-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoyl]amino]acetic acid
CID 117672920
2-[2-[2-[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]propanoylamino]propanoylamino]propanoic acid
CID 118586127
4-[[1,3-Bis(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 124115510
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 124158624
(3S)-4-[[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoic acid
CID 126589632

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid (CID 156901229) is 4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid is O=C(O)CCCNC(=O)C(NC(=O)CN1C(=O)C=CC1=O)C(NC(=O)CN1C(=O)C=CC1=O)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is AVQAXKCPFDYSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O12/c31-13(11-29-15(33)5-6-16(29)34)27-21(23(41)25-9-1-3-19(37)38)22(24(42)26-10-2-4-20(39)40)28-14(32)12-30-17(35)7-8-18(30)36/h5-8,21-22H,1-4,9-12H2,(H,25,41)(H,26,42)(H,27,31)(H,28,32)(H,37,38)(H,39,40).
What are the key properties of 4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid?
4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 592.52 g/mol, XLogP of -4.23, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-carboxypropylamino)-2,3-bis[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 156901229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).