(10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C25H34N10O3 — CID 166612487

IUPAC(10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)Cn1cnnn1)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C
InChIInChI=1S/C25H34N10O3/c1-17(2)23-24-27-18(3)30-35(24)13-12-33(22(37)15-34-16-26-31-32-34)11-7-10-21(36)28-20(25(38)29-23)14-19-8-5-4-6-9-19/h4-6,8-9,16-17,20,23H,7,10-15H2,1-3H3,(H,28,36)(H,29,38)/t20-,23+/m0/s1
InChIKeyHSFPBTADMVWXPM-NZQKXSOJSA-N
MW522.61 g/mol
LogP0.44
Rot. Bonds5

About (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166612487) has the molecular formula C25H34N10O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166612487
Molecular FormulaC25H34N10O3
Molecular Weight522.61 g/mol
Exact Mass522.28
IUPAC Name(10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)Cn1cnnn1)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C
InChIInChI=1S/C25H34N10O3/c1-17(2)23-24-27-18(3)30-35(24)13-12-33(22(37)15-34-16-26-31-32-34)11-7-10-21(36)28-20(25(38)29-23)14-19-8-5-4-6-9-19/h4-6,8-9,16-17,20,23H,7,10-15H2,1-3H3,(H,28,36)(H,29,38)/t20-,23+/m0/s1
InChIKeyHSFPBTADMVWXPM-NZQKXSOJSA-N
XLogP0.44
TPSA152.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166612487) is (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)Cn1cnnn1)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C.
What is the InChIKey of (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is HSFPBTADMVWXPM-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H34N10O3/c1-17(2)23-24-27-18(3)30-35(24)13-12-33(22(37)15-34-16-26-31-32-34)11-7-10-21(36)28-20(25(38)29-23)14-19-8-5-4-6-9-19/h4-6,8-9,16-17,20,23H,7,10-15H2,1-3H3,(H,28,36)(H,29,38)/t20-,23+/m0/s1.
What are the key properties of (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 522.61 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166612487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).