1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C30H50N4O3 — CID 58737855

About 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58737855) has the molecular formula C30H50N4O3 and a molecular weight of 514.76 g/mol. Its IUPAC name is 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58737855
• Molecular Formula: C30H50N4O3
• Molecular Weight: 514.76 g/mol
• Exact Mass: 514.39
• IUPAC Name: 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CCC2CC2)[C@@H](N)C[C@@H](C)C(=O)NC[C@@H](C)CC)c1
• InChI: InChI=1S/C30H50N4O3/c1-6-16-34(17-7-2)30(37)25-11-9-10-24(19-25)29(36)33-27(15-14-23-12-13-23)26(31)18-22(5)28(35)32-20-21(4)8-3/h9-11,19,21-23,26-27H,6-8,12-18,20,31H2,1-5H3,(H,32,35)(H,33,36)/t21-,22+,26-,27-/m0/s1
• InChIKey: GKPIFDRQBLCWKT-ZKBLBJRCSA-N
• XLogP: 4.75
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.76
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58737855) is 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](CCC2CC2)[C@@H](N)C[C@@H](C)C(=O)NC[C@@H](C)CC)c1.

What is the InChIKey of 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is GKPIFDRQBLCWKT-ZKBLBJRCSA-N. The full InChI is InChI=1S/C30H50N4O3/c1-6-16-34(17-7-2)30(37)25-11-9-10-24(19-25)29(36)33-27(15-14-23-12-13-23)26(31)18-22(5)28(35)32-20-21(4)8-3/h9-11,19,21-23,26-27H,6-8,12-18,20,31H2,1-5H3,(H,32,35)(H,33,36)/t21-,22+,26-,27-/m0/s1.

What are the key properties of 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 514.76 g/mol, XLogP of 4.75, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S,4S,6R)-4-amino-1-cyclopropyl-6-methyl-7-[[(2S)-2-methylbutyl]amino]-7-oxoheptan-3-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58737855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).