methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate

C29H29N5O4 — CID 157084464

IUPACmethyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@H]2C/C=C\CCC(=O)Nc3cc(CC(=O)OC)ccc3-c3ccnc2c3)cc1
InChIInChI=1S/C29H29N5O4/c1-38-27(36)16-18-7-12-22-21-13-14-32-25(17-21)23(5-3-2-4-6-26(35)33-24(22)15-18)34-29(37)20-10-8-19(9-11-20)28(30)31/h2-3,7-15,17,23H,4-6,16H2,1H3,(H3,30,31)(H,33,35)(H,34,37)/b3-2-/t23-/m0/s1
InChIKeyADXVOMUTMVNOLQ-PPUPXGMHSA-N
MW511.58 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate

methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate (PubChem CID 157084464) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate
PubChem CID157084464
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Namemethyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate
SMILES[H]/N=C(\N)c1ccc(C(=O)N[C@H]2C/C=C\CCC(=O)Nc3cc(CC(=O)OC)ccc3-c3ccnc2c3)cc1
InChIInChI=1S/C29H29N5O4/c1-38-27(36)16-18-7-12-22-21-13-14-32-25(17-21)23(5-3-2-4-6-26(35)33-24(22)15-18)34-29(37)20-10-8-19(9-11-20)28(30)31/h2-3,7-15,17,23H,4-6,16H2,1H3,(H3,30,31)(H,33,35)(H,34,37)/b3-2-/t23-/m0/s1
InChIKeyADXVOMUTMVNOLQ-PPUPXGMHSA-N
XLogP3.90
TPSA147.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate?
The IUPAC name of methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate (CID 157084464) is methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate?
The canonical SMILES for methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate is [H]/N=C(\N)c1ccc(C(=O)N[C@H]2C/C=C\CCC(=O)Nc3cc(CC(=O)OC)ccc3-c3ccnc2c3)cc1.
What is the InChIKey of methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate?
The InChIKey is ADXVOMUTMVNOLQ-PPUPXGMHSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-38-27(36)16-18-7-12-22-21-13-14-32-25(17-21)23(5-3-2-4-6-26(35)33-24(22)15-18)34-29(37)20-10-8-19(9-11-20)28(30)31/h2-3,7-15,17,23H,4-6,16H2,1H3,(H3,30,31)(H,33,35)(H,34,37)/b3-2-/t23-/m0/s1.
What are the key properties of methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate?
methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate has a molecular weight of 511.58 g/mol, XLogP of 3.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(12E,15S)-15-[(4-carbamimidoylbenzoyl)amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]acetate is sourced from PubChem (CID 157084464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).