methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C39H58N6O6 — CID 161390184

IUPACmethane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESC.C.C=CCOC(=O)NC[C@@H](N)Cc1c[nH]c2ccc(C)cc12.C=CCOC(=O)NC[C@H](Cc1c[nH]c2ccc(C)cc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O4.C16H21N3O2.2CH4/c1-6-9-27-19(25)23-13-16(24-20(26)28-21(3,4)5)11-15-12-22-18-8-7-14(2)10-17(15)18;1-3-6-21-16(20)19-10-13(17)8-12-9-18-15-5-4-11(2)7-14(12)15;;/h6-8,10,12,16,22H,1,9,11,13H2,2-5H3,(H,23,25)(H,24,26);3-5,7,9,13,18H,1,6,8,10,17H2,2H3,(H,19,20);2*1H4/t16-;13-;;/m00../s1
InChIKeyVSWQWKVTEVLBLO-WYNFFGTASA-N
MW706.93 g/mol
LogP7.35
Rot. Bonds13

About methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 161390184) has the molecular formula C39H58N6O6 and a molecular weight of 706.93 g/mol. Its IUPAC name is methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Namemethane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID161390184
Molecular FormulaC39H58N6O6
Molecular Weight706.93 g/mol
Exact Mass706.44
IUPAC Namemethane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESC.C.C=CCOC(=O)NC[C@@H](N)Cc1c[nH]c2ccc(C)cc12.C=CCOC(=O)NC[C@H](Cc1c[nH]c2ccc(C)cc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H29N3O4.C16H21N3O2.2CH4/c1-6-9-27-19(25)23-13-16(24-20(26)28-21(3,4)5)11-15-12-22-18-8-7-14(2)10-17(15)18;1-3-6-21-16(20)19-10-13(17)8-12-9-18-15-5-4-11(2)7-14(12)15;;/h6-8,10,12,16,22H,1,9,11,13H2,2-5H3,(H,23,25)(H,24,26);3-5,7,9,13,18H,1,6,8,10,17H2,2H3,(H,19,20);2*1H4/t16-;13-;;/m00../s1
InChIKeyVSWQWKVTEVLBLO-WYNFFGTASA-N
XLogP7.35
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 57.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 140937778
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-prop-2-enoxy-1H-indol-3-yl)propanoate
CID 138482456
prop-2-enyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11210113
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 66932814
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 159635316

Frequently Asked Questions

What is the IUPAC name of methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 161390184) is methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is C.C.C=CCOC(=O)NC[C@@H](N)Cc1c[nH]c2ccc(C)cc12.C=CCOC(=O)NC[C@H](Cc1c[nH]c2ccc(C)cc12)NC(=O)OC(C)(C)C.
What is the InChIKey of methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is VSWQWKVTEVLBLO-WYNFFGTASA-N. The full InChI is InChI=1S/C21H29N3O4.C16H21N3O2.2CH4/c1-6-9-27-19(25)23-13-16(24-20(26)28-21(3,4)5)11-15-12-22-18-8-7-14(2)10-17(15)18;1-3-6-21-16(20)19-10-13(17)8-12-9-18-15-5-4-11(2)7-14(12)15;;/h6-8,10,12,16,22H,1,9,11,13H2,2-5H3,(H,23,25)(H,24,26);3-5,7,9,13,18H,1,6,8,10,17H2,2H3,(H,19,20);2*1H4/t16-;13-;;/m00../s1.
What are the key properties of methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 706.93 g/mol, XLogP of 7.35, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;prop-2-enyl N-[(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propyl]carbamate;prop-2-enyl N-[(2S)-3-(5-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 161390184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).