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

C28H35N5O4 — CID 66745120

IUPACmethyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C\C[C@H](NC(=O)C1CCC(CN)CC1)c1cc-2ccn1
InChIInChI=1S/C28H35N5O4/c1-37-28(36)31-21-11-12-22-20-13-14-30-25(15-20)23(5-3-2-4-6-26(34)32-24(22)16-21)33-27(35)19-9-7-18(17-29)8-10-19/h2-3,11-16,18-19,23H,4-10,17,29H2,1H3,(H,31,36)(H,32,34)(H,33,35)/b3-2-/t18?,19?,23-/m0/s1
InChIKeyINLDCFHHGYOZPO-RHCXEIRJSA-N
MW505.62 g/mol
LogP4.53
Rot. Bonds4

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

methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate (PubChem CID 66745120) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate
PubChem CID66745120
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Namemethyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C\C[C@H](NC(=O)C1CCC(CN)CC1)c1cc-2ccn1
InChIInChI=1S/C28H35N5O4/c1-37-28(36)31-21-11-12-22-20-13-14-30-25(15-20)23(5-3-2-4-6-26(34)32-24(22)16-21)33-27(35)19-9-7-18(17-29)8-10-19/h2-3,11-16,18-19,23H,4-10,17,29H2,1H3,(H,31,36)(H,32,34)(H,33,35)/b3-2-/t18?,19?,23-/m0/s1
InChIKeyINLDCFHHGYOZPO-RHCXEIRJSA-N
XLogP4.53
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate (CID 66745120) is methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C\C[C@H](NC(=O)C1CCC(CN)CC1)c1cc-2ccn1.
What is the InChIKey of methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate?
The InChIKey is INLDCFHHGYOZPO-RHCXEIRJSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-37-28(36)31-21-11-12-22-20-13-14-30-25(15-20)23(5-3-2-4-6-26(34)32-24(22)16-21)33-27(35)19-9-7-18(17-29)8-10-19/h2-3,11-16,18-19,23H,4-10,17,29H2,1H3,(H,31,36)(H,32,34)(H,33,35)/b3-2-/t18?,19?,23-/m0/s1.
What are the key properties of methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate?
methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate has a molecular weight of 505.62 g/mol, XLogP of 4.53, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-15-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaen-5-yl]carbamate is sourced from PubChem (CID 66745120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).