tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen

C40H57N5O7 — CID 143500238

About tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen

tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen (PubChem CID 143500238) has the molecular formula C40H57N5O7 and a molecular weight of 719.92 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen
• PubChem CID: 143500238
• Molecular Formula: C40H57N5O7
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.43
• IUPAC Name: tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(N(CC(=O)[C@@H]3C[C@H](C(=O)NC4(c5ccncc5)CCCC4)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21.[H][H]
• InChI: InChI=1S/C40H55N5O7.H2/c1-38(2,3)52-37(49)43-24-27(22-28(25-43)35(47)42-40(16-7-8-17-40)29-14-18-41-19-15-29)33(46)26-45(30-10-11-30)31-12-13-34-32(23-31)44(20-9-21-50-6)36(48)39(4,5)51-34;/h12-15,18-19,23,27-28,30H,7-11,16-17,20-22,24-26H2,1-6H3,(H,42,47);1H/t27-,28+;/m1./s1
• InChIKey: WJMYIJUSKHGJRV-CNORLSDQSA-N
• XLogP: 5.86
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen?

The IUPAC name of tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen (CID 143500238) is tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen.

What is the SMILES notation for tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen?

The canonical SMILES for tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen is COCCCN1C(=O)C(C)(C)Oc2ccc(N(CC(=O)[C@@H]3C[C@H](C(=O)NC4(c5ccncc5)CCCC4)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21.[H][H].

What is the InChIKey of tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen?

The InChIKey is WJMYIJUSKHGJRV-CNORLSDQSA-N. The full InChI is InChI=1S/C40H55N5O7.H2/c1-38(2,3)52-37(49)43-24-27(22-28(25-43)35(47)42-40(16-7-8-17-40)29-14-18-41-19-15-29)33(46)26-45(30-10-11-30)31-12-13-34-32(23-31)44(20-9-21-50-6)36(48)39(4,5)51-34;/h12-15,18-19,23,27-28,30H,7-11,16-17,20-22,24-26H2,1-6H3,(H,42,47);1H/t27-,28+;/m1./s1.

What are the key properties of tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen?

tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen has a molecular weight of 719.92 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-[(1-pyridin-4-ylcyclopentyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 143500238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).