tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate

C23H34N4O4 — CID 10622537

IUPACtert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C23H34N4O4/c1-23(2,3)31-22(29)26-20(15-17-16-25-19-8-5-4-7-18(17)19)21(28)24-9-6-10-27-11-13-30-14-12-27/h4-5,7-8,16,20,25H,6,9-15H2,1-3H3,(H,24,28)(H,26,29)/t20-/m0/s1
InChIKeyWNRNVKVOLZEMRZ-FQEVSTJZSA-N
MW430.55 g/mol
LogP2.44
Rot. Bonds8

About tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 10622537) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate
PubChem CID10622537
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nametert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1
InChIInChI=1S/C23H34N4O4/c1-23(2,3)31-22(29)26-20(15-17-16-25-19-8-5-4-7-18(17)19)21(28)24-9-6-10-27-11-13-30-14-12-27/h4-5,7-8,16,20,25H,6,9-15H2,1-3H3,(H,24,28)(H,26,29)/t20-/m0/s1
InChIKeyWNRNVKVOLZEMRZ-FQEVSTJZSA-N
XLogP2.44
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
tert-butyl N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 18711626
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
N'-[2-(1H-indol-3-yl)ethyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 44902823
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
CID 110189169
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-yl]carbamate
CID 69432098

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate (CID 10622537) is tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is WNRNVKVOLZEMRZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-23(2,3)31-22(29)26-20(15-17-16-25-19-8-5-4-7-18(17)19)21(28)24-9-6-10-27-11-13-30-14-12-27/h4-5,7-8,16,20,25H,6,9-15H2,1-3H3,(H,24,28)(H,26,29)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 430.55 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10622537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).