bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane

C30H46BrFN4O3 — CID 143960851

IUPACbromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane
SMILESCBr.CC.CC(C)(C)OC(=O)NC(C(=O)N1CCC2NC[C@H](c3c[nH]c4cc(F)ccc34)C21)C1CCCCC1
InChIInChI=1S/C27H37FN4O3.C2H6.CH3Br/c1-27(2,3)35-26(34)31-23(16-7-5-4-6-8-16)25(33)32-12-11-21-24(32)20(15-29-21)19-14-30-22-13-17(28)9-10-18(19)22;2*1-2/h9-10,13-14,16,20-21,23-24,29-30H,4-8,11-12,15H2,1-3H3,(H,31,34);1-2H3;1H3/t20-,21?,23?,24?;;/m1../s1
InChIKeyHHXGPSAXPHYXAX-NIRIFZLPSA-N
MW609.63 g/mol
LogP6.47
Rot. Bonds4

About bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane

bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane (PubChem CID 143960851) has the molecular formula C30H46BrFN4O3 and a molecular weight of 609.63 g/mol. Its IUPAC name is bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane.

Molecular Properties

Compound Namebromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane
PubChem CID143960851
Molecular FormulaC30H46BrFN4O3
Molecular Weight609.63 g/mol
Exact Mass608.27
IUPAC Namebromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane
SMILESCBr.CC.CC(C)(C)OC(=O)NC(C(=O)N1CCC2NC[C@H](c3c[nH]c4cc(F)ccc34)C21)C1CCCCC1
InChIInChI=1S/C27H37FN4O3.C2H6.CH3Br/c1-27(2,3)35-26(34)31-23(16-7-5-4-6-8-16)25(33)32-12-11-21-24(32)20(15-29-21)19-14-30-22-13-17(28)9-10-18(19)22;2*1-2/h9-10,13-14,16,20-21,23-24,29-30H,4-8,11-12,15H2,1-3H3,(H,31,34);1-2H3;1H3/t20-,21?,23?,24?;;/m1../s1
InChIKeyHHXGPSAXPHYXAX-NIRIFZLPSA-N
XLogP6.47
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane with MolForge

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Related Compounds

Brevianamide F
CID 181567
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
c[L-Ala-D-pro-L-Phe-D-trp]
CID 44583393
c[L-Phe-D-pro-L-Phe-D-trp]
CID 44583373
Xenortide B
CID 24900169
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamate
CID 11588182
Ac-D-pro-L-Phe-D-trp-L-Phe-NH2
CID 44583427
Ac-L-Phe-D-trp-L-Phe-D-pro-NH2
CID 44583428
Ac-Pro-D-Phe(4-F)-Nle-Trp-NH2
CID 145987870
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-(1H-indol-3-yl)butanamide
CID 24246267
Cherimolacyclopeptide C
CID 11216146
Nalpha-({1-[N-(tert-butoxycarbonyl)glycyl]piperidin-4-yl}carbonyl)-N-(4-methylphenyl)-L-tryptophanamide
CID 16400822

Frequently Asked Questions

What is the IUPAC name of bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane?
The IUPAC name of bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane (CID 143960851) is bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane.
What is the SMILES notation for bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane?
The canonical SMILES for bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane is CBr.CC.CC(C)(C)OC(=O)NC(C(=O)N1CCC2NC[C@H](c3c[nH]c4cc(F)ccc34)C21)C1CCCCC1.
What is the InChIKey of bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane?
The InChIKey is HHXGPSAXPHYXAX-NIRIFZLPSA-N. The full InChI is InChI=1S/C27H37FN4O3.C2H6.CH3Br/c1-27(2,3)35-26(34)31-23(16-7-5-4-6-8-16)25(33)32-12-11-21-24(32)20(15-29-21)19-14-30-22-13-17(28)9-10-18(19)22;2*1-2/h9-10,13-14,16,20-21,23-24,29-30H,4-8,11-12,15H2,1-3H3,(H,31,34);1-2H3;1H3/t20-,21?,23?,24?;;/m1../s1.
What are the key properties of bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane?
bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane has a molecular weight of 609.63 g/mol, XLogP of 6.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane is sourced from PubChem (CID 143960851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).