(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid

C16H24N4O6 — CID 66993002

IUPAC(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid
SMILESNC(=O)NCCC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H24N4O6/c17-16(26)18-9-4-5-11(15(24)25)19-12(21)6-2-1-3-10-20-13(22)7-8-14(20)23/h7-8,11H,1-6,9-10H2,(H,19,21)(H,24,25)(H3,17,18,26)/t11-/m0/s1
InChIKeyYPHPVMCROCWJJL-NSHDSACASA-N
MW368.39 g/mol
LogP-0.51
Rot. Bonds12

About (2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid

(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid (PubChem CID 66993002) has the molecular formula C16H24N4O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid
PubChem CID66993002
Molecular FormulaC16H24N4O6
Molecular Weight368.39 g/mol
Exact Mass368.17
IUPAC Name(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid
SMILESNC(=O)NCCC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H24N4O6/c17-16(26)18-9-4-5-11(15(24)25)19-12(21)6-2-1-3-10-20-13(22)7-8-14(20)23/h7-8,11H,1-6,9-10H2,(H,19,21)(H,24,25)(H3,17,18,26)/t11-/m0/s1
InChIKeyYPHPVMCROCWJJL-NSHDSACASA-N
XLogP-0.51
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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CID 138376278
epsilon-Maleimido-lysine
CID 90785740
2-acetamido-6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
CID 90826157
r-2-Acetylamino-6-(2,5-dihydro-2-oxo-1h-pyrrol-1-yl)-1-hexanoic acid
CID 132275741
2,2'-(4-(1-Amino-15-(14-amino-2-oxo-3,6,9,12-tetraazatetradecyl)-19-carboxy-13,16-dioxo-3,6,9,12,15-pentaazanonadecan-19-yl)-10-(1-carboxy-5-(6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamido)pentyl)-1,4,7,10-tetraazacyclododecane-1,7-diyl)diacetic acid
CID 172433120
Hemoglobin Crosfumaril (Bovine)
CID 86278351
5-(Diaminomethylideneamino)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]pentanoic acid
CID 9879737
5-(Diaminomethylideneamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoic acid
CID 9967070
2-[Bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 10054751
(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-6-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]hexanoic acid
CID 11549077
6-Amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
CID 18671256
5-(Carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid
CID 18798148

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid?
The IUPAC name of (2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid (CID 66993002) is (2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid is NC(=O)NCCC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid?
The InChIKey is YPHPVMCROCWJJL-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4O6/c17-16(26)18-9-4-5-11(15(24)25)19-12(21)6-2-1-3-10-20-13(22)7-8-14(20)23/h7-8,11H,1-6,9-10H2,(H,19,21)(H,24,25)(H3,17,18,26)/t11-/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid?
(2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid has a molecular weight of 368.39 g/mol, XLogP of -0.51, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]pentanoic acid is sourced from PubChem (CID 66993002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).