2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid

C23H32N6O9 — CID 71127604

IUPAC2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid
SMILESCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C23H32N6O9/c1-2-15-22(34)27-16(5-3-4-9-24)23(35)28-17(21(33)25-12-19(30)31)8-10-38-18-7-6-13(29(36)37)11-14(18)20(32)26-15/h6-7,11,15-17H,2-5,8-10,12,24H2,1H3,(H,25,33)(H,26,32)(H,27,34)(H,28,35)(H,30,31)/t15-,16-,17-/m0/s1
InChIKeyUALCZMILOGIVPJ-ULQDDVLXSA-N
MW536.54 g/mol
LogP-0.81
Rot. Bonds9

About 2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid

2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid (PubChem CID 71127604) has the molecular formula C23H32N6O9 and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid
PubChem CID71127604
Molecular FormulaC23H32N6O9
Molecular Weight536.54 g/mol
Exact Mass536.22
IUPAC Name2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid
SMILESCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C23H32N6O9/c1-2-15-22(34)27-16(5-3-4-9-24)23(35)28-17(21(33)25-12-19(30)31)8-10-38-18-7-6-13(29(36)37)11-14(18)20(32)26-15/h6-7,11,15-17H,2-5,8-10,12,24H2,1H3,(H,25,33)(H,26,32)(H,27,34)(H,28,35)(H,30,31)/t15-,16-,17-/m0/s1
InChIKeyUALCZMILOGIVPJ-ULQDDVLXSA-N
XLogP-0.81
TPSA232.09 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 5-0.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid (CID 71127604) is 2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid is CC[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCCN)NC1=O.
What is the InChIKey of 2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid?
The InChIKey is UALCZMILOGIVPJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H32N6O9/c1-2-15-22(34)27-16(5-3-4-9-24)23(35)28-17(21(33)25-12-19(30)31)8-10-38-18-7-6-13(29(36)37)11-14(18)20(32)26-15/h6-7,11,15-17H,2-5,8-10,12,24H2,1H3,(H,25,33)(H,26,32)(H,27,34)(H,28,35)(H,30,31)/t15-,16-,17-/m0/s1.
What are the key properties of 2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid?
2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid has a molecular weight of 536.54 g/mol, XLogP of -0.81, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 71127604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).