4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

C34H42N10O2 — CID 122483983

IUPAC4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCN1CCN(c2ccc(-c3cccc(C[C@@H](C(N)=O)N(C(=O)C4CCC(CN)CC4)c4ccc(-c5nn[nH]n5)cc4)c3)cn2)CC1
InChIInChI=1S/C34H42N10O2/c1-42-15-17-43(18-16-42)31-14-11-28(22-37-31)27-4-2-3-24(19-27)20-30(32(36)45)44(34(46)26-7-5-23(21-35)6-8-26)29-12-9-25(10-13-29)33-38-40-41-39-33/h2-4,9-14,19,22-23,26,30H,5-8,15-18,20-21,35H2,1H3,(H2,36,45)(H,38,39,40,41)/t23?,26?,30-/m0/s1
InChIKeyBXVYLAHRBRLOEK-GRFFYOSDSA-N
MW622.78 g/mol
LogP2.88
Rot. Bonds10

About 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122483983) has the molecular formula C34H42N10O2 and a molecular weight of 622.78 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID122483983
Molecular FormulaC34H42N10O2
Molecular Weight622.78 g/mol
Exact Mass622.35
IUPAC Name4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCN1CCN(c2ccc(-c3cccc(C[C@@H](C(N)=O)N(C(=O)C4CCC(CN)CC4)c4ccc(-c5nn[nH]n5)cc4)c3)cn2)CC1
InChIInChI=1S/C34H42N10O2/c1-42-15-17-43(18-16-42)31-14-11-28(22-37-31)27-4-2-3-24(19-27)20-30(32(36)45)44(34(46)26-7-5-23(21-35)6-8-26)29-12-9-25(10-13-29)33-38-40-41-39-33/h2-4,9-14,19,22-23,26,30H,5-8,15-18,20-21,35H2,1H3,(H2,36,45)(H,38,39,40,41)/t23?,26?,30-/m0/s1
InChIKeyBXVYLAHRBRLOEK-GRFFYOSDSA-N
XLogP2.88
TPSA163.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.78
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 122483983) is 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is CN1CCN(c2ccc(-c3cccc(C[C@@H](C(N)=O)N(C(=O)C4CCC(CN)CC4)c4ccc(-c5nn[nH]n5)cc4)c3)cn2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is BXVYLAHRBRLOEK-GRFFYOSDSA-N. The full InChI is InChI=1S/C34H42N10O2/c1-42-15-17-43(18-16-42)31-14-11-28(22-37-31)27-4-2-3-24(19-27)20-30(32(36)45)44(34(46)26-7-5-23(21-35)6-8-26)29-12-9-25(10-13-29)33-38-40-41-39-33/h2-4,9-14,19,22-23,26,30H,5-8,15-18,20-21,35H2,1H3,(H2,36,45)(H,38,39,40,41)/t23?,26?,30-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 622.78 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-1-amino-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122483983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).