1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C31H46N4O3 — CID 58737879

About 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58737879) has the molecular formula C31H46N4O3 and a molecular weight of 522.73 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58737879
• Molecular Formula: C31H46N4O3
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.36
• IUPAC Name: 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C31H46N4O3/c1-6-16-35(17-7-2)31(38)26-15-11-14-25(20-26)30(37)34-28(19-24-12-9-8-10-13-24)27(32)18-23(5)29(36)33-21-22(3)4/h8-15,20,22-23,27-28H,6-7,16-19,21,32H2,1-5H3,(H,33,36)(H,34,37)/t23-,27+,28+/m1/s1
• InChIKey: LLWASRWKAUDANP-UIUQJESISA-N
• XLogP: 4.42
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58737879) is 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)NCC(C)C)c1.

What is the InChIKey of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is LLWASRWKAUDANP-UIUQJESISA-N. The full InChI is InChI=1S/C31H46N4O3/c1-6-16-35(17-7-2)31(38)26-15-11-14-25(20-26)30(37)34-28(19-24-12-9-8-10-13-24)27(32)18-23(5)29(36)33-21-22(3)4/h8-15,20,22-23,27-28H,6-7,16-19,21,32H2,1-5H3,(H,33,36)(H,34,37)/t23-,27+,28+/m1/s1.

What are the key properties of 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 522.73 g/mol, XLogP of 4.42, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3S,5R)-3-amino-5-methyl-6-(2-methylpropylamino)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58737879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).