1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C30H43FN4O3 — CID 11512035

IUPAC1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C30H43FN4O3/c1-6-15-35(16-7-2)30(38)23-10-8-9-22(19-23)29(37)34-27(17-20(3)4)26(32)18-21(5)28(36)33-25-13-11-24(31)12-14-25/h8-14,19-21,26-27H,6-7,15-18,32H2,1-5H3,(H,33,36)(H,34,37)/t21-,26+,27+/m1/s1
InChIKeyVMVZSPLWCGEHMQ-AIGMYPEUSA-N
MW526.70 g/mol
LogP5.22
Rot. Bonds14

About 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 11512035) has the molecular formula C30H43FN4O3 and a molecular weight of 526.70 g/mol. Its IUPAC name is 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID11512035
Molecular FormulaC30H43FN4O3
Molecular Weight526.70 g/mol
Exact Mass526.33
IUPAC Name1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C30H43FN4O3/c1-6-15-35(16-7-2)30(38)23-10-8-9-22(19-23)29(37)34-27(17-20(3)4)26(32)18-21(5)28(36)33-25-13-11-24(31)12-14-25/h8-14,19-21,26-27H,6-7,15-18,32H2,1-5H3,(H,33,36)(H,34,37)/t21-,26+,27+/m1/s1
InChIKeyVMVZSPLWCGEHMQ-AIGMYPEUSA-N
XLogP5.22
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 11512035) is 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is VMVZSPLWCGEHMQ-AIGMYPEUSA-N. The full InChI is InChI=1S/C30H43FN4O3/c1-6-15-35(16-7-2)30(38)23-10-8-9-22(19-23)29(37)34-27(17-20(3)4)26(32)18-21(5)28(36)33-25-13-11-24(31)12-14-25/h8-14,19-21,26-27H,6-7,15-18,32H2,1-5H3,(H,33,36)(H,34,37)/t21-,26+,27+/m1/s1.
What are the key properties of 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 526.70 g/mol, XLogP of 5.22, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4S,5S,7R)-5-amino-8-(4-fluoroanilino)-2,7-dimethyl-8-oxooctan-4-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 11512035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).