1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C29H42N4O4 — CID 58738071

About 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58738071) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58738071
• Molecular Formula: C29H42N4O4
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.32
• IUPAC Name: 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccoc2)[C@@H](N)C[C@@H](C)C(=O)NCC2CC2)c1
• InChI: InChI=1S/C29H42N4O4/c1-4-12-33(13-5-2)29(36)24-8-6-7-23(17-24)28(35)32-26(16-22-11-14-37-19-22)25(30)15-20(3)27(34)31-18-21-9-10-21/h6-8,11,14,17,19-21,25-26H,4-5,9-10,12-13,15-16,18,30H2,1-3H3,(H,31,34)(H,32,35)/t20-,25+,26+/m1/s1
• InChIKey: OPGVSIQFUQIFFS-BQQUOAEZSA-N
• XLogP: 3.76
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58738071) is 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccoc2)[C@@H](N)C[C@@H](C)C(=O)NCC2CC2)c1.

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

The InChIKey is OPGVSIQFUQIFFS-BQQUOAEZSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-4-12-33(13-5-2)29(36)24-8-6-7-23(17-24)28(35)32-26(16-22-11-14-37-19-22)25(30)15-20(3)27(34)31-18-21-9-10-21/h6-8,11,14,17,19-21,25-26H,4-5,9-10,12-13,15-16,18,30H2,1-3H3,(H,31,34)(H,32,35)/t20-,25+,26+/m1/s1.

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

1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 510.68 g/mol, XLogP of 3.76, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3S,5R)-3-amino-6-(cyclopropylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58738071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).