tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate

C82H97Br3N12O12 — CID 87971573

IUPACtert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@](N)(C(=O)Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)cc1
InChIInChI=1S/C82H97Br3N12O12/c1-77(2,3)107-74(104)89-37-13-10-34-80(86,67(98)40-52-46-92-64-31-22-55(83)43-61(52)64)71(101)95-58-25-16-49(17-26-58)70(50-18-27-59(28-19-50)96-72(102)81(87,35-11-14-38-90-75(105)108-78(4,5)6)68(99)41-53-47-93-65-32-23-56(84)44-62(53)65)51-20-29-60(30-21-51)97-73(103)82(88,36-12-15-39-91-76(106)109-79(7,8)9)69(100)42-54-48-94-66-33-24-57(85)45-63(54)66/h16-33,43-48,70,92-94H,10-15,34-42,86-88H2,1-9H3,(H,89,104)(H,90,105)(H,91,106)(H,95,101)(H,96,102)(H,97,103)/t80-,81-,82-/m1/s1
InChIKeyBBBRJHHZOPZOJJ-DCEHZFLCSA-N
MW1682.46 g/mol
LogP15.03
Rot. Bonds33

About tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate

tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate (PubChem CID 87971573) has the molecular formula C82H97Br3N12O12 and a molecular weight of 1682.46 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate
PubChem CID87971573
Molecular FormulaC82H97Br3N12O12
Molecular Weight1682.46 g/mol
Exact Mass1678.49
IUPAC Nametert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@](N)(C(=O)Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)cc1
InChIInChI=1S/C82H97Br3N12O12/c1-77(2,3)107-74(104)89-37-13-10-34-80(86,67(98)40-52-46-92-64-31-22-55(83)43-61(52)64)71(101)95-58-25-16-49(17-26-58)70(50-18-27-59(28-19-50)96-72(102)81(87,35-11-14-38-90-75(105)108-78(4,5)6)68(99)41-53-47-93-65-32-23-56(84)44-62(53)65)51-20-29-60(30-21-51)97-73(103)82(88,36-12-15-39-91-76(106)109-79(7,8)9)69(100)42-54-48-94-66-33-24-57(85)45-63(54)66/h16-33,43-48,70,92-94H,10-15,34-42,86-88H2,1-9H3,(H,89,104)(H,90,105)(H,91,106)(H,95,101)(H,96,102)(H,97,103)/t80-,81-,82-/m1/s1
InChIKeyBBBRJHHZOPZOJJ-DCEHZFLCSA-N
XLogP15.03
TPSA378.93 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.46
LogP ≤ 515.03
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate (CID 87971573) is tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@](N)(C(=O)Cc1c[nH]c2ccc(Br)cc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccc(Br)cc34)cc2)cc1.
What is the InChIKey of tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate?
The InChIKey is BBBRJHHZOPZOJJ-DCEHZFLCSA-N. The full InChI is InChI=1S/C82H97Br3N12O12/c1-77(2,3)107-74(104)89-37-13-10-34-80(86,67(98)40-52-46-92-64-31-22-55(83)43-61(52)64)71(101)95-58-25-16-49(17-26-58)70(50-18-27-59(28-19-50)96-72(102)81(87,35-11-14-38-90-75(105)108-78(4,5)6)68(99)41-53-47-93-65-32-23-56(84)44-62(53)65)51-20-29-60(30-21-51)97-73(103)82(88,36-12-15-39-91-76(106)109-79(7,8)9)69(100)42-54-48-94-66-33-24-57(85)45-63(54)66/h16-33,43-48,70,92-94H,10-15,34-42,86-88H2,1-9H3,(H,89,104)(H,90,105)(H,91,106)(H,95,101)(H,96,102)(H,97,103)/t80-,81-,82-/m1/s1.
What are the key properties of tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate?
tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate has a molecular weight of 1682.46 g/mol, XLogP of 15.03, 33 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[2-(5-bromo-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-bromo-1H-indol-3-yl)-6-oxoheptyl]carbamate is sourced from PubChem (CID 87971573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).