[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

C44H48N4O8 — CID 4076447

About [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (PubChem CID 4076447) has the molecular formula C44H48N4O8 and a molecular weight of 760.89 g/mol. Its IUPAC name is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

• Compound Name: [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• PubChem CID: 4076447
• Molecular Formula: C44H48N4O8
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.35
• IUPAC Name: [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
• SMILES: C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(C)CO)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C44H48N4O8/c1-4-6-20-38(48-44(54)56-26-37-35-18-11-9-16-33(35)34-17-10-12-19-36(34)37)43(53)55-27-39(42(52)46-32-22-21-29-14-7-8-15-30(29)23-32)47-41(51)31(13-5-2)24-40(50)45-28(3)25-49/h4-5,7-12,14-19,21-23,28,31,37-39,49H,1-2,6,13,20,24-27H2,3H3,(H,45,50)(H,46,52)(H,47,51)(H,48,54)
• InChIKey: USJBETSISWHCCG-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The IUPAC name of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate (CID 4076447) is [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate.

What is the SMILES notation for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The canonical SMILES for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is C=CCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(C)CO)C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

The InChIKey is USJBETSISWHCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O8/c1-4-6-20-38(48-44(54)56-26-37-35-18-11-9-16-33(35)34-17-10-12-19-36(34)37)43(53)55-27-39(42(52)46-32-22-21-29-14-7-8-15-30(29)23-32)47-41(51)31(13-5-2)24-40(50)45-28(3)25-49/h4-5,7-12,14-19,21-23,28,31,37-39,49H,1-2,6,13,20,24-27H2,3H3,(H,45,50)(H,46,52)(H,47,51)(H,48,54).

What are the key properties of [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate?

[2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 760.89 g/mol, XLogP of 5.76, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-(1-hydroxypropan-2-ylamino)-2-oxoethyl]pent-4-enoylamino]-3-(naphthalen-2-ylamino)-3-oxopropyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 4076447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).