(3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid

C32H39N5O8 — CID 161224258

About (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid

(3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid (PubChem CID 161224258) has the molecular formula C32H39N5O8 and a molecular weight of 621.69 g/mol. Its IUPAC name is (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid
• PubChem CID: 161224258
• Molecular Formula: C32H39N5O8
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.28
• IUPAC Name: (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid
• SMILES: C=CC(=O)N[C@H](CC(=O)O)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)C[C@@H](CCC(N)=O)C(N)=O
• InChI: InChI=1S/C32H39N5O8/c1-2-28(40)35-24(18-29(41)42)32(45)37-14-6-5-9-25(37)31(44)36-23(26(38)17-22(30(34)43)12-13-27(33)39)16-19-10-11-20-7-3-4-8-21(20)15-19/h2-4,7-8,10-11,15,22-25H,1,5-6,9,12-14,16-18H2,(H2,33,39)(H2,34,43)(H,35,40)(H,36,44)(H,41,42)/t22-,23+,24-,25+/m1/s1
• InChIKey: UXXJWAHXXSZZSK-RCTAOEEJSA-N
• XLogP: 0.72
• TPSA: 219.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid?

The IUPAC name of (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid (CID 161224258) is (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid.

What is the SMILES notation for (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid?

The canonical SMILES for (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid is C=CC(=O)N[C@H](CC(=O)O)C(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)C[C@@H](CCC(N)=O)C(N)=O.

What is the InChIKey of (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid?

The InChIKey is UXXJWAHXXSZZSK-RCTAOEEJSA-N. The full InChI is InChI=1S/C32H39N5O8/c1-2-28(40)35-24(18-29(41)42)32(45)37-14-6-5-9-25(37)31(44)36-23(26(38)17-22(30(34)43)12-13-27(33)39)16-19-10-11-20-7-3-4-8-21(20)15-19/h2-4,7-8,10-11,15,22-25H,1,5-6,9,12-14,16-18H2,(H2,33,39)(H2,34,43)(H,35,40)(H,36,44)(H,41,42)/t22-,23+,24-,25+/m1/s1.

What are the key properties of (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid?

(3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid has a molecular weight of 621.69 g/mol, XLogP of 0.72, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(2S)-2-[[(2S,5R)-8-amino-5-carbamoyl-1-naphthalen-2-yl-3,8-dioxooctan-2-yl]carbamoyl]piperidin-1-yl]-4-oxo-3-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 161224258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).