tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate

C32H40N2O7 — CID 159256167

IUPACtert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate
SMILESCOC(=O)C(CC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C32H40N2O7/c1-21(2)16-26(33-30(37)40-20-22-12-8-7-9-13-22)28(35)18-23(29(36)39-6)17-24-19-34(31(38)41-32(3,4)5)27-15-11-10-14-25(24)27/h7-15,19,21,23,26H,16-18,20H2,1-6H3,(H,33,37)/t23?,26-/m1/s1
InChIKeyPJCOCPOWJBSPSG-ANWICMFUSA-N
MW564.68 g/mol
LogP6.06
Rot. Bonds11

About tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate

tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate (PubChem CID 159256167) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate
PubChem CID159256167
Molecular FormulaC32H40N2O7
Molecular Weight564.68 g/mol
Exact Mass564.28
IUPAC Nametert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate
SMILESCOC(=O)C(CC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C32H40N2O7/c1-21(2)16-26(33-30(37)40-20-22-12-8-7-9-13-22)28(35)18-23(29(36)39-6)17-24-19-34(31(38)41-32(3,4)5)27-15-11-10-14-25(24)27/h7-15,19,21,23,26H,16-18,20H2,1-6H3,(H,33,37)/t23?,26-/m1/s1
InChIKeyPJCOCPOWJBSPSG-ANWICMFUSA-N
XLogP6.06
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
CID 59360980
tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
CID 11307063
(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118707029
(2R)-3-(1-methoxycarbonylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 131719297
tert-butyl 3-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxopentyl]indole-1-carboxylate
CID 21032469
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
(2R)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 118912920
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate (CID 159256167) is tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate is COC(=O)C(CC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate?
The InChIKey is PJCOCPOWJBSPSG-ANWICMFUSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-21(2)16-26(33-30(37)40-20-22-12-8-7-9-13-22)28(35)18-23(29(36)39-6)17-24-19-34(31(38)41-32(3,4)5)27-15-11-10-14-25(24)27/h7-15,19,21,23,26H,16-18,20H2,1-6H3,(H,33,37)/t23?,26-/m1/s1.
What are the key properties of tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate?
tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate has a molecular weight of 564.68 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate is sourced from PubChem (CID 159256167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).