methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate

C29H34N4O3 — CID 118987013

IUPACmethyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)c2)cc1
InChIInChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21?,23?,27-/m0/s1
InChIKeyYAJFVXIHHOXQOV-ZKPZBSICSA-N
MW486.62 g/mol
LogP5.09
Rot. Bonds8

About methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate

methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate (PubChem CID 118987013) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
PubChem CID118987013
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Namemethyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)c2)cc1
InChIInChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21?,23?,27-/m0/s1
InChIKeyYAJFVXIHHOXQOV-ZKPZBSICSA-N
XLogP5.09
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate (CID 118987013) is methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate is COC(=O)Nc1ccc(-c2ccnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)c2)cc1.
What is the InChIKey of methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate?
The InChIKey is YAJFVXIHHOXQOV-ZKPZBSICSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21?,23?,27-/m0/s1.
What are the key properties of methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate?
methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate has a molecular weight of 486.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 118987013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).