5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride

C35H41ClN10O4 — CID 122441770

IUPAC5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride
SMILESCc1nc(C(=O)N[C@@H]2CCNC2=O)ccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C35H40N10O4.ClH/c1-20-27(14-15-29(39-20)33(47)40-30-16-17-38-32(30)46)23-6-2-21(3-7-23)18-28(37)35(49)45(34(48)25-8-4-22(19-36)5-9-25)26-12-10-24(11-13-26)31-41-43-44-42-31;/h2-3,6-7,10-15,22,25,28,30H,4-5,8-9,16-19,36-37H2,1H3,(H,38,46)(H,40,47)(H,41,42,43,44);1H/t22?,25?,28-,30+;/m0./s1
InChIKeyMZKATTAWIAUMCA-HHVAQCHZSA-N
MW701.23 g/mol
LogP2.47
Rot. Bonds10

About 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride

5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride (PubChem CID 122441770) has the molecular formula C35H41ClN10O4 and a molecular weight of 701.23 g/mol. Its IUPAC name is 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride
PubChem CID122441770
Molecular FormulaC35H41ClN10O4
Molecular Weight701.23 g/mol
Exact Mass700.30
IUPAC Name5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride
SMILESCc1nc(C(=O)N[C@@H]2CCNC2=O)ccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C35H40N10O4.ClH/c1-20-27(14-15-29(39-20)33(47)40-30-16-17-38-32(30)46)23-6-2-21(3-7-23)18-28(37)35(49)45(34(48)25-8-4-22(19-36)5-9-25)26-12-10-24(11-13-26)31-41-43-44-42-31;/h2-3,6-7,10-15,22,25,28,30H,4-5,8-9,16-19,36-37H2,1H3,(H,38,46)(H,40,47)(H,41,42,43,44);1H/t22?,25?,28-,30+;/m0./s1
InChIKeyMZKATTAWIAUMCA-HHVAQCHZSA-N
XLogP2.47
TPSA214.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.23
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride?
The IUPAC name of 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride (CID 122441770) is 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride is Cc1nc(C(=O)N[C@@H]2CCNC2=O)ccc1-c1ccc(C[C@H](N)C(=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl.
What is the InChIKey of 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride?
The InChIKey is MZKATTAWIAUMCA-HHVAQCHZSA-N. The full InChI is InChI=1S/C35H40N10O4.ClH/c1-20-27(14-15-29(39-20)33(47)40-30-16-17-38-32(30)46)23-6-2-21(3-7-23)18-28(37)35(49)45(34(48)25-8-4-22(19-36)5-9-25)26-12-10-24(11-13-26)31-41-43-44-42-31;/h2-3,6-7,10-15,22,25,28,30H,4-5,8-9,16-19,36-37H2,1H3,(H,38,46)(H,40,47)(H,41,42,43,44);1H/t22?,25?,28-,30+;/m0./s1.
What are the key properties of 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride?
5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride has a molecular weight of 701.23 g/mol, XLogP of 2.47, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S)-2-amino-3-[N-[4-(aminomethyl)cyclohexanecarbonyl]-4-(2H-tetrazol-5-yl)anilino]-3-oxopropyl]phenyl]-6-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 122441770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).