tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate

C39H52N4O7 — CID 143499992

IUPACtert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate
SMILESCOCCCN1C(=O)C(C)(C)Oc2ccc(N(CC(=O)[C@@H]3C[C@H](C(=O)NC4Cc5ccccc5C4)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21
InChIInChI=1S/C39H52N4O7/c1-38(2,3)50-37(47)41-22-27(18-28(23-41)35(45)40-29-19-25-10-7-8-11-26(25)20-29)33(44)24-43(30-12-13-30)31-14-15-34-32(21-31)42(16-9-17-48-6)36(46)39(4,5)49-34/h7-8,10-11,14-15,21,27-30H,9,12-13,16-20,22-24H2,1-6H3,(H,40,45)/t27-,28+/m1/s1
InChIKeyABWCCCMNPNNPOE-IZLXSDGUSA-N
MW688.87 g/mol
LogP4.92
Rot. Bonds11

About tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate

tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate (PubChem CID 143499992) has the molecular formula C39H52N4O7 and a molecular weight of 688.87 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-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate
PubChem CID143499992
Molecular FormulaC39H52N4O7
Molecular Weight688.87 g/mol
Exact Mass688.38
IUPAC Nametert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate
SMILESCOCCCN1C(=O)C(C)(C)Oc2ccc(N(CC(=O)[C@@H]3C[C@H](C(=O)NC4Cc5ccccc5C4)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21
InChIInChI=1S/C39H52N4O7/c1-38(2,3)50-37(47)41-22-27(18-28(23-41)35(45)40-29-19-25-10-7-8-11-26(25)20-29)33(44)24-43(30-12-13-30)31-14-15-34-32(21-31)42(16-9-17-48-6)36(46)39(4,5)49-34/h7-8,10-11,14-15,21,27-30H,9,12-13,16-20,22-24H2,1-6H3,(H,40,45)/t27-,28+/m1/s1
InChIKeyABWCCCMNPNNPOE-IZLXSDGUSA-N
XLogP4.92
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.87
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate with MolForge

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Related Compounds

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
tert-butyl 3-acetyl-5-[cyclopropyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
CID 143499831
tert-butyl 3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-methylsulfonyl-4-phenylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate
CID 76606472
1-O-tert-butyl 3-O-methyl (4S)-5-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-4-hydroxypiperidine-1,3-dicarboxylate
CID 163575071
tert-butyl (3R,5S)-3-[ethyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-[(2-methoxy-6-methylphenyl)carbamoyl]piperidine-1-carboxylate;molecular hydrogen
CID 143500143
tert-butyl (3S,5R)-3-[(1-cyanocyclopentyl)carbamoyl]-5-[cyclopropyl-[4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]piperidine-1-carboxylate
CID 70313350
acetaldehyde;tert-butyl (3R,5S)-3-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]carbamoyl]-5-methylpiperidine-1-carboxylate;(3-methoxy-2-methylpropyl)cyclohexane
CID 143499916
(5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
CID 143390456
(3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide
CID 143499882
(3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide
CID 15984832
tert-butyl (3R,5S)-3-[cyclopropyl-[2,2-dimethyl-3-oxo-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-6-yl]carbamoyl]-5-[(1-ethoxy-4-methylpentan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 163736717
(5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[[2-(oxan-4-yl)acetyl]amino]piperidine-3-carboxamide
CID 70316694

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-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate?
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-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate (CID 143499992) is tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate.
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-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate?
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-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate is COCCCN1C(=O)C(C)(C)Oc2ccc(N(CC(=O)[C@@H]3C[C@H](C(=O)NC4Cc5ccccc5C4)CN(C(=O)OC(C)(C)C)C3)C3CC3)cc21.
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-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is ABWCCCMNPNNPOE-IZLXSDGUSA-N. The full InChI is InChI=1S/C39H52N4O7/c1-38(2,3)50-37(47)41-22-27(18-28(23-41)35(45)40-29-19-25-10-7-8-11-26(25)20-29)33(44)24-43(30-12-13-30)31-14-15-34-32(21-31)42(16-9-17-48-6)36(46)39(4,5)49-34/h7-8,10-11,14-15,21,27-30H,9,12-13,16-20,22-24H2,1-6H3,(H,40,45)/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-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate?
tert-butyl (3R,5S)-3-[2-[cyclopropyl-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]acetyl]-5-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 688.87 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,3-dihydro-1H-inden-2-ylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 143499992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).