(2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid

C23H32N6O14 — CID 71466205

IUPAC(2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid
SMILESC/C=C1/CN(C(=O)C(NC(=O)C(N)C(O)C(O)COC(N)=O)[C@H]2O[C@@H](n3cc(CO)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1C(=O)O
InChIInChI=1S/C23H32N6O14/c1-2-7-3-28(12(7)21(38)39)19(37)11(26-18(36)10(24)13(32)9(31)6-42-22(25)40)16-14(33)15(34)20(43-16)29-4-8(5-30)17(35)27-23(29)41/h2,4,9-16,20,30-34H,3,5-6,24H2,1H3,(H2,25,40)(H,26,36)(H,38,39)(H,27,35,41)/b7-2-/t9?,10?,11?,12-,13?,14-,15+,16+,20+/m0/s1
InChIKeyPQAGMWMKVWTHJU-CNLKPUPXSA-N
MW616.54 g/mol
LogP-6.48
Rot. Bonds11

About (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid

(2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid (PubChem CID 71466205) has the molecular formula C23H32N6O14 and a molecular weight of 616.54 g/mol. Its IUPAC name is (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid
PubChem CID71466205
Molecular FormulaC23H32N6O14
Molecular Weight616.54 g/mol
Exact Mass616.20
IUPAC Name(2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid
SMILESC/C=C1/CN(C(=O)C(NC(=O)C(N)C(O)C(O)COC(N)=O)[C@H]2O[C@@H](n3cc(CO)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1C(=O)O
InChIInChI=1S/C23H32N6O14/c1-2-7-3-28(12(7)21(38)39)19(37)11(26-18(36)10(24)13(32)9(31)6-42-22(25)40)16-14(33)15(34)20(43-16)29-4-8(5-30)17(35)27-23(29)41/h2,4,9-16,20,30-34H,3,5-6,24H2,1H3,(H2,25,40)(H,26,36)(H,38,39)(H,27,35,41)/b7-2-/t9?,10?,11?,12-,13?,14-,15+,16+,20+/m0/s1
InChIKeyPQAGMWMKVWTHJU-CNLKPUPXSA-N
XLogP-6.48
TPSA330.29 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 5-6.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid?
The IUPAC name of (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid (CID 71466205) is (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid is C/C=C1/CN(C(=O)C(NC(=O)C(N)C(O)C(O)COC(N)=O)[C@H]2O[C@@H](n3cc(CO)c(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid?
The InChIKey is PQAGMWMKVWTHJU-CNLKPUPXSA-N. The full InChI is InChI=1S/C23H32N6O14/c1-2-7-3-28(12(7)21(38)39)19(37)11(26-18(36)10(24)13(32)9(31)6-42-22(25)40)16-14(33)15(34)20(43-16)29-4-8(5-30)17(35)27-23(29)41/h2,4,9-16,20,30-34H,3,5-6,24H2,1H3,(H2,25,40)(H,26,36)(H,38,39)(H,27,35,41)/b7-2-/t9?,10?,11?,12-,13?,14-,15+,16+,20+/m0/s1.
What are the key properties of (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid?
(2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid has a molecular weight of 616.54 g/mol, XLogP of -6.48, 11 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid is sourced from PubChem (CID 71466205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).