4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

C29H33N9O4 — CID 122555126

IUPAC4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCn1cc(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H33N9O4/c1-37-16-23(26(39)32-29(37)42)19-6-2-17(3-7-19)14-24(31)28(41)38(27(40)21-8-4-18(15-30)5-9-21)22-12-10-20(11-13-22)25-33-35-36-34-25/h2-3,6-7,10-13,16,18,21,24H,4-5,8-9,14-15,30-31H2,1H3,(H,32,39,42)(H,33,34,35,36)/t18?,21?,24-/m0/s1
InChIKeyREZYNBUMCZCIPP-DLUKIOLESA-N
MW571.64 g/mol
LogP1.12
Rot. Bonds8

About 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 122555126) has the molecular formula C29H33N9O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID122555126
Molecular FormulaC29H33N9O4
Molecular Weight571.64 g/mol
Exact Mass571.27
IUPAC Name4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCn1cc(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H33N9O4/c1-37-16-23(26(39)32-29(37)42)19-6-2-17(3-7-19)14-24(31)28(41)38(27(40)21-8-4-18(15-30)5-9-21)22-12-10-20(11-13-22)25-33-35-36-34-25/h2-3,6-7,10-13,16,18,21,24H,4-5,8-9,14-15,30-31H2,1H3,(H,32,39,42)(H,33,34,35,36)/t18?,21?,24-/m0/s1
InChIKeyREZYNBUMCZCIPP-DLUKIOLESA-N
XLogP1.12
TPSA198.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 122555126) is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is Cn1cc(-c2ccc(C[C@H](N)C(=O)N(C(=O)C3CCC(CN)CC3)c3ccc(-c4nn[nH]n4)cc3)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is REZYNBUMCZCIPP-DLUKIOLESA-N. The full InChI is InChI=1S/C29H33N9O4/c1-37-16-23(26(39)32-29(37)42)19-6-2-17(3-7-19)14-24(31)28(41)38(27(40)21-8-4-18(15-30)5-9-21)22-12-10-20(11-13-22)25-33-35-36-34-25/h2-3,6-7,10-13,16,18,21,24H,4-5,8-9,14-15,30-31H2,1H3,(H,32,39,42)(H,33,34,35,36)/t18?,21?,24-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 571.64 g/mol, XLogP of 1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(1-methyl-2,4-dioxopyrimidin-5-yl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122555126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).