4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide

C38H49N9O3 — CID 122528217

IUPAC4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide
SMILESCCN(CC)CCNC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)c1
InChIInChI=1S/C38H49N9O3/c1-4-47(5-2)21-20-40-36(48)31-16-19-33(25(3)22-31)28-10-6-26(7-11-28)23-34(42-37(49)30-12-8-27(24-39)9-13-30)38(50)41-32-17-14-29(15-18-32)35-43-45-46-44-35/h6-7,10-11,14-19,22,27,30,34H,4-5,8-9,12-13,20-21,23-24,39H2,1-3H3,(H,40,48)(H,41,50)(H,42,49)(H,43,44,45,46)/t27?,30?,34-/m0/s1
InChIKeySTXVETOYFJSXER-MKGHJDHPSA-N
MW679.87 g/mol
LogP4.34
Rot. Bonds15

About 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide

4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide (PubChem CID 122528217) has the molecular formula C38H49N9O3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide
PubChem CID122528217
Molecular FormulaC38H49N9O3
Molecular Weight679.87 g/mol
Exact Mass679.40
IUPAC Name4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide
SMILESCCN(CC)CCNC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)c1
InChIInChI=1S/C38H49N9O3/c1-4-47(5-2)21-20-40-36(48)31-16-19-33(25(3)22-31)28-10-6-26(7-11-28)23-34(42-37(49)30-12-8-27(24-39)9-13-30)38(50)41-32-17-14-29(15-18-32)35-43-45-46-44-35/h6-7,10-11,14-19,22,27,30,34H,4-5,8-9,12-13,20-21,23-24,39H2,1-3H3,(H,40,48)(H,41,50)(H,42,49)(H,43,44,45,46)/t27?,30?,34-/m0/s1
InChIKeySTXVETOYFJSXER-MKGHJDHPSA-N
XLogP4.34
TPSA171.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.87
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide?
The IUPAC name of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide (CID 122528217) is 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide.
What is the SMILES notation for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide?
The canonical SMILES for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide is CCN(CC)CCNC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C)c1.
What is the InChIKey of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide?
The InChIKey is STXVETOYFJSXER-MKGHJDHPSA-N. The full InChI is InChI=1S/C38H49N9O3/c1-4-47(5-2)21-20-40-36(48)31-16-19-33(25(3)22-31)28-10-6-26(7-11-28)23-34(42-37(49)30-12-8-27(24-39)9-13-30)38(50)41-32-17-14-29(15-18-32)35-43-45-46-44-35/h6-7,10-11,14-19,22,27,30,34H,4-5,8-9,12-13,20-21,23-24,39H2,1-3H3,(H,40,48)(H,41,50)(H,42,49)(H,43,44,45,46)/t27?,30?,34-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide?
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide has a molecular weight of 679.87 g/mol, XLogP of 4.34, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide is sourced from PubChem (CID 122528217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).