tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate

C28H33N3O7 — CID 59360980

IUPACtert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
SMILESCOC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H33N3O7/c1-18(29-26(34)37-17-19-11-7-6-8-12-19)24(32)30-22(25(33)36-5)15-20-16-31(27(35)38-28(2,3)4)23-14-10-9-13-21(20)23/h6-14,16,18,22H,15,17H2,1-5H3,(H,29,34)(H,30,32)/t18-,22?/m0/s1
InChIKeyFQJAMMIUGGELIT-HXBUSHRASA-N
MW523.59 g/mol
LogP3.94
Rot. Bonds8

About tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate

tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate (PubChem CID 59360980) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
PubChem CID59360980
Molecular FormulaC28H33N3O7
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Nametert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate
SMILESCOC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C28H33N3O7/c1-18(29-26(34)37-17-19-11-7-6-8-12-19)24(32)30-22(25(33)36-5)15-20-16-31(27(35)38-28(2,3)4)23-14-10-9-13-21(20)23/h6-14,16,18,22H,15,17H2,1-5H3,(H,29,34)(H,30,32)/t18-,22?/m0/s1
InChIKeyFQJAMMIUGGELIT-HXBUSHRASA-N
XLogP3.94
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(2S)-3-[[(2S)-1-methoxy-1-oxopentan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]indole-1-carboxylate
CID 131981855
tert-butyl 3-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]-5-phenylindole-1-carboxylate
CID 11307063
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
tert-butyl 3-[(5R)-2-methoxycarbonyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octyl]indole-1-carboxylate
CID 159256167
benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate
CID 71567175
tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 59254479
tert-butyl 3-[(2S)-3-(benzylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]indole-1-carboxylate
CID 10794204
(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
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid
CID 102124712
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate (CID 59360980) is tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate is COC(=O)C(Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate?
The InChIKey is FQJAMMIUGGELIT-HXBUSHRASA-N. The full InChI is InChI=1S/C28H33N3O7/c1-18(29-26(34)37-17-19-11-7-6-8-12-19)24(32)30-22(25(33)36-5)15-20-16-31(27(35)38-28(2,3)4)23-14-10-9-13-21(20)23/h6-14,16,18,22H,15,17H2,1-5H3,(H,29,34)(H,30,32)/t18-,22?/m0/s1.
What are the key properties of tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate?
tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methoxy-3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl]indole-1-carboxylate is sourced from PubChem (CID 59360980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).