[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate

C44H59BrN4O12 — CID 91312659

IUPAC[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate
SMILESCC(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)CBr
InChIInChI=1S/C22H29BrN2O6.C22H30N2O6/c1-21(2,3)30-19(27)25-17(18(26)11-23)9-13-12-24-16-8-7-14(10-15(13)16)29-20(28)31-22(4,5)6;1-13(25)18(24-19(26)29-21(2,3)4)10-14-12-23-17-9-8-15(11-16(14)17)28-20(27)30-22(5,6)7/h7-8,10,12,17,24H,9,11H2,1-6H3,(H,25,27);8-9,11-12,18,23H,10H2,1-7H3,(H,24,26)/t17-;18-/m00/s1
InChIKeyVQDWLJUXFUCUQK-KILTXQOHSA-N
MW915.88 g/mol
LogP9.39
Rot. Bonds11

About [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate

[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate (PubChem CID 91312659) has the molecular formula C44H59BrN4O12 and a molecular weight of 915.88 g/mol. Its IUPAC name is [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate.

Molecular Properties

Compound Name[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate
PubChem CID91312659
Molecular FormulaC44H59BrN4O12
Molecular Weight915.88 g/mol
Exact Mass914.33
IUPAC Name[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate
SMILESCC(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)CBr
InChIInChI=1S/C22H29BrN2O6.C22H30N2O6/c1-21(2,3)30-19(27)25-17(18(26)11-23)9-13-12-24-16-8-7-14(10-15(13)16)29-20(28)31-22(4,5)6;1-13(25)18(24-19(26)29-21(2,3)4)10-14-12-23-17-9-8-15(11-16(14)17)28-20(27)30-22(5,6)7/h7-8,10,12,17,24H,9,11H2,1-6H3,(H,25,27);8-9,11-12,18,23H,10H2,1-7H3,(H,24,26)/t17-;18-/m00/s1
InChIKeyVQDWLJUXFUCUQK-KILTXQOHSA-N
XLogP9.39
TPSA213.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.88
LogP ≤ 59.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate with MolForge

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Related Compounds

(2S)-2-{[(5-Methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 11512777
(S)-methyl 7-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-8-(2-(2-phenyl-1H-indol-3-yl)ethylamino)octanoate
CID 11599797
phenyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 5240300
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(5-methoxy-1H-indole-2-carbonyl)amino]hexanoyl]amino]-4-oxobutanoic acid
CID 14991576
2-(5-Methoxy-1H-indol-3-yl)-N-[3-(4-{3-[2-(5-methoxy-1H-indol-3-yl)-acetylamino]-propylamino}-butylamino)-propyl]-acetamide
CID 44315670
(S)-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N-((2-methyl-1H-indol-3-yl)methyl)-8-oxononanamide
CID 44418033
N1,N10-bis(2-(5-methoxy-1H-indol-3-yl)ethyl)decanediamide
CID 44424026
(S)-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N1-(2-(2-phenyl-1H-indol-3-yl)ethyl)octanediamide
CID 11664428
(R)-2-(2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-8-oxo-N-(2-(2-phenyl-1H-indol-3-yl)ethyl)nonanamide
CID 44418011
N1,N7-bis(2-(5-methoxy-1H-indol-3-yl)ethyl)heptanediamide
CID 44424025
[4-[[4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]phenyl] butanoate
CID 70681356
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-(5-methoxy-1H-indol-3-yl)propanoyl]amino]ethyldisulfanyl]ethyl]-3-(5-methoxy-1H-indol-3-yl)propanamide
CID 71455437

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate?
The IUPAC name of [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate (CID 91312659) is [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate.
What is the SMILES notation for [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate?
The canonical SMILES for [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate is CC(=O)[C@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(OC(=O)OC(C)(C)C)cc12)C(=O)CBr.
What is the InChIKey of [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate?
The InChIKey is VQDWLJUXFUCUQK-KILTXQOHSA-N. The full InChI is InChI=1S/C22H29BrN2O6.C22H30N2O6/c1-21(2,3)30-19(27)25-17(18(26)11-23)9-13-12-24-16-8-7-14(10-15(13)16)29-20(28)31-22(4,5)6;1-13(25)18(24-19(26)29-21(2,3)4)10-14-12-23-17-9-8-15(11-16(14)17)28-20(27)30-22(5,6)7/h7-8,10,12,17,24H,9,11H2,1-6H3,(H,25,27);8-9,11-12,18,23H,10H2,1-7H3,(H,24,26)/t17-;18-/m00/s1.
What are the key properties of [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate?
[3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate has a molecular weight of 915.88 g/mol, XLogP of 9.39, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] tert-butyl carbonate;tert-butyl [3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]-1H-indol-5-yl] carbonate is sourced from PubChem (CID 91312659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).