tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C34H49N5O7 — CID 153429312

About tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 153429312) has the molecular formula C34H49N5O7 and a molecular weight of 639.79 g/mol. Its IUPAC name is tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• PubChem CID: 153429312
• Molecular Formula: C34H49N5O7
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.36
• IUPAC Name: tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
• SMILES: COC(=O)[C@@H](CCN(CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)CCNC(C)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H49N5O7/c1-25(40)35-19-23-38(22-18-29(31(41)44-5)37-32(42)45-24-26-12-7-6-8-13-26)20-10-9-15-28-17-16-27-14-11-21-39(30(27)36-28)33(43)46-34(2,3)4/h6-8,12-13,16-17,29H,9-11,14-15,18-24H2,1-5H3,(H,35,40)(H,37,42)/t29-/m1/s1
• InChIKey: YZVMDYXHDGUCEB-GDLZYMKVSA-N
• XLogP: 4.39
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 153429312) is tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is COC(=O)[C@@H](CCN(CCCCc1ccc2c(n1)N(C(=O)OC(C)(C)C)CCC2)CCNC(C)=O)NC(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

The InChIKey is YZVMDYXHDGUCEB-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H49N5O7/c1-25(40)35-19-23-38(22-18-29(31(41)44-5)37-32(42)45-24-26-12-7-6-8-13-26)20-10-9-15-28-17-16-27-14-11-21-39(30(27)36-28)33(43)46-34(2,3)4/h6-8,12-13,16-17,29H,9-11,14-15,18-24H2,1-5H3,(H,35,40)(H,37,42)/t29-/m1/s1.

What are the key properties of tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?

tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 639.79 g/mol, XLogP of 4.39, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[4-[2-acetamidoethyl-[(3R)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]amino]butyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 153429312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).