6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid

C35H43N7O9 — CID 166680584

About 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid

6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid (PubChem CID 166680584) has the molecular formula C35H43N7O9 and a molecular weight of 705.77 g/mol. Its IUPAC name is 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid
• PubChem CID: 166680584
• Molecular Formula: C35H43N7O9
• Molecular Weight: 705.77 g/mol
• Exact Mass: 705.31
• IUPAC Name: 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid
• SMILES: NC(=O)NCCCC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCCN1C(=O)CC(CCC(=O)O)N1C(=O)C=CC1=O)C(N)=O
• InChI: InChI=1S/C35H43N7O9/c36-32(48)25(8-5-16-38-35(37)51)39-33(49)26(19-21-10-11-22-6-1-2-7-23(22)18-21)40-34(50)27-9-3-4-17-41(27)30(45)20-24(12-15-31(46)47)42-28(43)13-14-29(42)44/h1-2,6-7,10-11,13-14,18,24-27H,3-5,8-9,12,15-17,19-20H2,(H2,36,48)(H,39,49)(H,40,50)(H,46,47)(H3,37,38,51)
• InChIKey: YNCQTKSGWDQZDA-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 251.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.77
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid?

The IUPAC name of 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid (CID 166680584) is 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid.

What is the SMILES notation for 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid?

The canonical SMILES for 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid is NC(=O)NCCCC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCCN1C(=O)CC(CCC(=O)O)N1C(=O)C=CC1=O)C(N)=O.

What is the InChIKey of 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid?

The InChIKey is YNCQTKSGWDQZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O9/c36-32(48)25(8-5-16-38-35(37)51)39-33(49)26(19-21-10-11-22-6-1-2-7-23(22)18-21)40-34(50)27-9-3-4-17-41(27)30(45)20-24(12-15-31(46)47)42-28(43)13-14-29(42)44/h1-2,6-7,10-11,13-14,18,24-27H,3-5,8-9,12,15-17,19-20H2,(H2,36,48)(H,39,49)(H,40,50)(H,46,47)(H3,37,38,51).

What are the key properties of 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid?

6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid has a molecular weight of 705.77 g/mol, XLogP of 0.22, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[1-[[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-4-(2,5-dioxopyrrol-1-yl)-6-oxohexanoic acid is sourced from PubChem (CID 166680584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).