(4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide

C27H36N4O4 — CID 132524120

IUPAC(4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2ccc(cc2)OC/C=C\C[C@@H](C(=O)NCC2C=CC=C2)NC1=O
InChIInChI=1S/C27H36N4O4/c1-18(2)15-24-27(34)30-23(26(33)29-17-20-7-3-4-8-20)9-5-6-14-35-21-12-10-19(11-13-21)16-22(28)25(32)31-24/h3-8,10-13,18,20,22-24H,9,14-17,28H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/b6-5-/t22-,23-,24-/m0/s1
InChIKeyOIWUUNLKENDFMW-USSNNJRLSA-N
MW480.61 g/mol
LogP1.77
Rot. Bonds5

About (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide

(4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide (PubChem CID 132524120) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide.

Molecular Properties

Compound Name(4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide
PubChem CID132524120
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name(4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2ccc(cc2)OC/C=C\C[C@@H](C(=O)NCC2C=CC=C2)NC1=O
InChIInChI=1S/C27H36N4O4/c1-18(2)15-24-27(34)30-23(26(33)29-17-20-7-3-4-8-20)9-5-6-14-35-21-12-10-19(11-13-21)16-22(28)25(32)31-24/h3-8,10-13,18,20,22-24H,9,14-17,28H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/b6-5-/t22-,23-,24-/m0/s1
InChIKeyOIWUUNLKENDFMW-USSNNJRLSA-N
XLogP1.77
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide with MolForge

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Related Compounds

methyl (7R,10S,13S)-13-methyl-10-(2-methylpropyl)-9,12-dioxo-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 123493726
methyl (4Z,7S,10S,13S)-13-acetamido-10-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58780168
(4E,7S,10S,13S)-13-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-10-benzyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylic acid
CID 162665730
(2S)-2-[[(2S)-2-[[(4Z,7S,10S,13S)-7-amino-8,11-dioxo-10-propan-2-yl-2-oxa-9,12-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-13-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 177453207
amino-[4-[(4Z,7S,10S,13S)-13-(methoxycarbamoyl)-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]butylimino]-methylazanium
CID 87833662
3-[(4Z,7S,10R,13S)-13-acetamido-7-methoxycarbonyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraen-10-yl]propyl-(diaminomethylidene)azanium
CID 135985680
5-(aminomethylideneamino)-2-[[(4Z)-13-(methylamino)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carbonyl]amino]pentanoic acid
CID 145152464
methyl (4E,7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 66847119
methyl (7R,10R,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 158829927
methyl (4Z,7S,10S,13S)-13-acetamido-10-[3-(diaminomethylideneamino)propyl]-9,12-dioxo-2-oxa-8-azabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 58560324
(6S,7R,10S)-6-N-hydroxy-10-N-[2-(methylamino)-2-oxoethyl]-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 10344307
(10R,13S,16S)-10-benzyl-N-[2-(methanesulfonamido)ethyl]-13-(2-methylpropyl)-8,11,14-trioxo-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-16-carboxamide
CID 131893377

Frequently Asked Questions

What is the IUPAC name of (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide?
The IUPAC name of (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide (CID 132524120) is (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide.
What is the SMILES notation for (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide?
The canonical SMILES for (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide is CC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2ccc(cc2)OC/C=C\C[C@@H](C(=O)NCC2C=CC=C2)NC1=O.
What is the InChIKey of (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide?
The InChIKey is OIWUUNLKENDFMW-USSNNJRLSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-18(2)15-24-27(34)30-23(26(33)29-17-20-7-3-4-8-20)9-5-6-14-35-21-12-10-19(11-13-21)16-22(28)25(32)31-24/h3-8,10-13,18,20,22-24H,9,14-17,28H2,1-2H3,(H,29,33)(H,30,34)(H,31,32)/b6-5-/t22-,23-,24-/m0/s1.
What are the key properties of (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide?
(4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7S,10S,13S)-13-amino-N-(cyclopenta-2,4-dien-1-ylmethyl)-10-(2-methylpropyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxamide is sourced from PubChem (CID 132524120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).