tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate

C29H41N3O6 — CID 10896693

IUPACtert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate
SMILESCCOC(=O)[C@H](Cc1c(CC=C(C)C)n(C(=O)OC(C)(C)C)c2cc(OC)ccc12)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C29H41N3O6/c1-8-37-27(34)23(31-26(33)22-10-9-15-30-22)17-21-20-13-12-19(36-7)16-25(20)32(24(21)14-11-18(2)3)28(35)38-29(4,5)6/h11-13,16,22-23,30H,8-10,14-15,17H2,1-7H3,(H,31,33)/t22-,23-/m0/s1
InChIKeyMLLYLGGOYTWYDY-GOTSBHOMSA-N
MW527.66 g/mol
LogP4.28
Rot. Bonds9

About tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate

tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate (PubChem CID 10896693) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate
PubChem CID10896693
Molecular FormulaC29H41N3O6
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Nametert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate
SMILESCCOC(=O)[C@H](Cc1c(CC=C(C)C)n(C(=O)OC(C)(C)C)c2cc(OC)ccc12)NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C29H41N3O6/c1-8-37-27(34)23(31-26(33)22-10-9-15-30-22)17-21-20-13-12-19(36-7)16-25(20)32(24(21)14-11-18(2)3)28(35)38-29(4,5)6/h11-13,16,22-23,30H,8-10,14-15,17H2,1-7H3,(H,31,33)/t22-,23-/m0/s1
InChIKeyMLLYLGGOYTWYDY-GOTSBHOMSA-N
XLogP4.28
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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N-(4-methoxy-2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
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(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 82841692
tert-butyl 2-[[(2R)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetate
CID 10643197
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ethyl (2S)-2-[[(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoate
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(2S)-N-(2-hydroxy-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 102695287
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
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(2S)-N-[cyclopropyl-(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate (CID 10896693) is tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate is CCOC(=O)[C@H](Cc1c(CC=C(C)C)n(C(=O)OC(C)(C)C)c2cc(OC)ccc12)NC(=O)[C@@H]1CCCN1.
What is the InChIKey of tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate?
The InChIKey is MLLYLGGOYTWYDY-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-8-37-27(34)23(31-26(33)22-10-9-15-30-22)17-21-20-13-12-19(36-7)16-25(20)32(24(21)14-11-18(2)3)28(35)38-29(4,5)6/h11-13,16,22-23,30H,8-10,14-15,17H2,1-7H3,(H,31,33)/t22-,23-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate?
tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-3-ethoxy-3-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propyl]-6-methoxy-2-(3-methylbut-2-enyl)indole-1-carboxylate is sourced from PubChem (CID 10896693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).