4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide

C31H41N7O5 — CID 52911623

IUPAC4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc2c(c1)OCCN[C@@H](C1CC1)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc1ccc(C(N)=O)cc1)C(=O)NCCC2
InChIInChI=1S/C31H41N7O5/c1-18-29(40)37-24(16-19-5-7-22(8-6-19)28(34)39)30(41)36-13-3-4-20-9-12-23(27(32)33)17-25(20)43-15-14-35-26(21-10-11-21)31(42)38(18)2/h5-9,12,17-18,21,24,26,35H,3-4,10-11,13-16H2,1-2H3,(H3,32,33)(H2,34,39)(H,36,41)(H,37,40)/t18-,24-,26+/m1/s1
InChIKeyRIBNKESXQUFHOV-UFKXBGGNSA-N
MW591.71 g/mol
LogP0.45
Rot. Bonds5

About 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide

4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide (PubChem CID 52911623) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide
PubChem CID52911623
Molecular FormulaC31H41N7O5
Molecular Weight591.71 g/mol
Exact Mass591.32
IUPAC Name4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc2c(c1)OCCN[C@@H](C1CC1)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc1ccc(C(N)=O)cc1)C(=O)NCCC2
InChIInChI=1S/C31H41N7O5/c1-18-29(40)37-24(16-19-5-7-22(8-6-19)28(34)39)30(41)36-13-3-4-20-9-12-23(27(32)33)17-25(20)43-15-14-35-26(21-10-11-21)31(42)38(18)2/h5-9,12,17-18,21,24,26,35H,3-4,10-11,13-16H2,1-2H3,(H3,32,33)(H2,34,39)(H,36,41)(H,37,40)/t18-,24-,26+/m1/s1
InChIKeyRIBNKESXQUFHOV-UFKXBGGNSA-N
XLogP0.45
TPSA192.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide?
The IUPAC name of 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide (CID 52911623) is 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide.
What is the SMILES notation for 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide?
The canonical SMILES for 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide is [H]/N=C(\N)c1ccc2c(c1)OCCN[C@@H](C1CC1)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc1ccc(C(N)=O)cc1)C(=O)NCCC2.
What is the InChIKey of 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide?
The InChIKey is RIBNKESXQUFHOV-UFKXBGGNSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-18-29(40)37-24(16-19-5-7-22(8-6-19)28(34)39)30(41)36-13-3-4-20-9-12-23(27(32)33)17-25(20)43-15-14-35-26(21-10-11-21)31(42)38(18)2/h5-9,12,17-18,21,24,26,35H,3-4,10-11,13-16H2,1-2H3,(H3,32,33)(H2,34,39)(H,36,41)(H,37,40)/t18-,24-,26+/m1/s1.
What are the key properties of 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide?
4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide has a molecular weight of 591.71 g/mol, XLogP of 0.45, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S,9R,12R)-21-carbamimidoyl-6-cyclopropyl-8,9-dimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-trien-12-yl]methyl]benzamide is sourced from PubChem (CID 52911623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).