(4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide

C34H45N5O5 — CID 133076705

IUPAC(4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
SMILESCN1C(=O)C2(CC2)NC(=O)CC[C@@H](C(=O)NCCCCN2CCCC2)NC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C34H45N5O5/c1-38-26(23-25-11-3-2-4-12-25)24-44-29-14-6-5-13-27(29)31(41)36-28(15-16-30(40)37-34(17-18-34)33(38)43)32(42)35-19-7-8-20-39-21-9-10-22-39/h2-6,11-14,26,28H,7-10,15-24H2,1H3,(H,35,42)(H,36,41)(H,37,40)/t26-,28-/m0/s1
InChIKeyJAYNURLSIBXIOE-XCZPVHLTSA-N
MW603.76 g/mol
LogP2.67
Rot. Bonds8

About (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide

(4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide (PubChem CID 133076705) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 g/mol. Its IUPAC name is (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide.

Molecular Properties

Compound Name(4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
PubChem CID133076705
Molecular FormulaC34H45N5O5
Molecular Weight603.76 g/mol
Exact Mass603.34
IUPAC Name(4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
SMILESCN1C(=O)C2(CC2)NC(=O)CC[C@@H](C(=O)NCCCCN2CCCC2)NC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C34H45N5O5/c1-38-26(23-25-11-3-2-4-12-25)24-44-29-14-6-5-13-27(29)31(41)36-28(15-16-30(40)37-34(17-18-34)33(38)43)32(42)35-19-7-8-20-39-21-9-10-22-39/h2-6,11-14,26,28H,7-10,15-24H2,1H3,(H,35,42)(H,36,41)(H,37,40)/t26-,28-/m0/s1
InChIKeyJAYNURLSIBXIOE-XCZPVHLTSA-N
XLogP2.67
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide with MolForge

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Related Compounds

(4S,12S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-5-methyl-6,9,14-trioxospiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
CID 133076795
(4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
CID 133075651
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876
(4R,10S,14S)-4-benzyl-8,11-dimethyl-10-(2-methylpropyl)-6,9,12,16-tetraoxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074203
(4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
CID 133075092
(4R,7S,12S)-4-benzyl-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076043
(4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076363
(4R,7S,12S)-4-benzyl-N-[3-(3,4-dimethoxyphenyl)propyl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075526
(4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074514
(7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076816
(4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
CID 133076726
(4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133074362

Frequently Asked Questions

What is the IUPAC name of (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide?
The IUPAC name of (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide (CID 133076705) is (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide.
What is the SMILES notation for (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide?
The canonical SMILES for (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide is CN1C(=O)C2(CC2)NC(=O)CC[C@@H](C(=O)NCCCCN2CCCC2)NC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide?
The InChIKey is JAYNURLSIBXIOE-XCZPVHLTSA-N. The full InChI is InChI=1S/C34H45N5O5/c1-38-26(23-25-11-3-2-4-12-25)24-44-29-14-6-5-13-27(29)31(41)36-28(15-16-30(40)37-34(17-18-34)33(38)43)32(42)35-19-7-8-20-39-21-9-10-22-39/h2-6,11-14,26,28H,7-10,15-24H2,1H3,(H,35,42)(H,36,41)(H,37,40)/t26-,28-/m0/s1.
What are the key properties of (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide?
(4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide has a molecular weight of 603.76 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide is sourced from PubChem (CID 133076705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).