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

C31H46N4O4 — CID 58737701

About 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-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-(cyclopentylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58737701) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-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-(cyclopentylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58737701
• Molecular Formula: C31H46N4O4
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.35
• IUPAC Name: 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-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)NCC2CCCC2)c1
• InChI: InChI=1S/C31H46N4O4/c1-4-14-35(15-5-2)31(38)26-12-8-11-25(19-26)30(37)34-28(18-24-13-16-39-21-24)27(32)17-22(3)29(36)33-20-23-9-6-7-10-23/h8,11-13,16,19,21-23,27-28H,4-7,9-10,14-15,17-18,20,32H2,1-3H3,(H,33,36)(H,34,37)/t22-,27+,28+/m1/s1
• InChIKey: ZGMQFCBVBBTMHF-WWEDSPNTSA-N
• XLogP: 4.54
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	4.54
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-(cyclopentylmethylamino)-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-(cyclopentylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58737701) is 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-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-(cyclopentylmethylamino)-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-(cyclopentylmethylamino)-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)NCC2CCCC2)c1.

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

The InChIKey is ZGMQFCBVBBTMHF-WWEDSPNTSA-N. The full InChI is InChI=1S/C31H46N4O4/c1-4-14-35(15-5-2)31(38)26-12-8-11-25(19-26)30(37)34-28(18-24-13-16-39-21-24)27(32)17-22(3)29(36)33-20-23-9-6-7-10-23/h8,11-13,16,19,21-23,27-28H,4-7,9-10,14-15,17-18,20,32H2,1-3H3,(H,33,36)(H,34,37)/t22-,27+,28+/m1/s1.

What are the key properties of 1-N-[(2S,3S,5R)-3-amino-6-(cyclopentylmethylamino)-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-(cyclopentylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 538.73 g/mol, XLogP of 4.54, 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-(cyclopentylmethylamino)-1-(furan-3-yl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58737701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).