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

C88H112N12O15 — CID 87970950

IUPACtert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C88H112N12O15/c1-52-64(67-46-61(110-13)34-37-70(67)95-52)49-73(101)86(89,40-16-19-43-92-80(107)113-83(4,5)6)77(104)98-58-28-22-55(23-29-58)76(56-24-30-59(31-25-56)99-78(105)87(90,41-17-20-44-93-81(108)114-84(7,8)9)74(102)50-65-53(2)96-71-38-35-62(111-14)47-68(65)71)57-26-32-60(33-27-57)100-79(106)88(91,42-18-21-45-94-82(109)115-85(10,11)12)75(103)51-66-54(3)97-72-39-36-63(112-15)48-69(66)72/h22-39,46-48,76,95-97H,16-21,40-45,49-51,89-91H2,1-15H3,(H,92,107)(H,93,108)(H,94,109)(H,98,104)(H,99,105)(H,100,106)/t86-,87-,88-/m0/s1
InChIKeyUCYMGHSAYDFWEH-VMDDCDFDSA-N
MW1577.93 g/mol
LogP13.69
Rot. Bonds36

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

tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate (PubChem CID 87970950) has the molecular formula C88H112N12O15 and a molecular weight of 1577.93 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate
PubChem CID87970950
Molecular FormulaC88H112N12O15
Molecular Weight1577.93 g/mol
Exact Mass1576.84
IUPAC Nametert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C88H112N12O15/c1-52-64(67-46-61(110-13)34-37-70(67)95-52)49-73(101)86(89,40-16-19-43-92-80(107)113-83(4,5)6)77(104)98-58-28-22-55(23-29-58)76(56-24-30-59(31-25-56)99-78(105)87(90,41-17-20-44-93-81(108)114-84(7,8)9)74(102)50-65-53(2)96-71-38-35-62(111-14)47-68(65)71)57-26-32-60(33-27-57)100-79(106)88(91,42-18-21-45-94-82(109)115-85(10,11)12)75(103)51-66-54(3)97-72-39-36-63(112-15)48-69(66)72/h22-39,46-48,76,95-97H,16-21,40-45,49-51,89-91H2,1-15H3,(H,92,107)(H,93,108)(H,94,109)(H,98,104)(H,99,105)(H,100,106)/t86-,87-,88-/m0/s1
InChIKeyUCYMGHSAYDFWEH-VMDDCDFDSA-N
XLogP13.69
TPSA406.62 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001577.93
LogP ≤ 513.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(2-phenyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-6-oxo-7-(2-phenyl-1H-indol-3-yl)heptyl]carbamate
CID 87971560
tert-butyl N-[(5R)-5-amino-5-[[4-[bis[4-[[(2R)-2-amino-2-[3-(1H-indol-3-yl)propanoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctyl]carbamate
CID 87971045
(3S)-4-[4-[bis[4-[[(2S)-3-carboxy-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]propanoyl]amino]phenyl]methyl]anilino]-3-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoic acid
CID 20779523
tert-butyl N-[(5S)-5-amino-5-[[4-[4-[[(2S)-2-amino-2-[2-(1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-N-[4-[[(2S)-2-amino-2-[2-(1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]anilino]phenyl]carbamoyl]-7-(1H-indol-3-yl)-6-oxoheptyl]carbamate
CID 87970894
(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779528
tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
CID 118612061
tert-butyl N-[[(5S)-5-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]sulfamoyl]carbamate
CID 59028850
tert-butyl N-[2-[2-(ethylcarbamoyl)-5-methoxy-1H-indol-3-yl]ethyl]carbamate
CID 118248881
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
N-(3,4-dichlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212248
N-(1,3-benzodioxol-5-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212238
2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate (CID 87970950) is tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate is COc1ccc2[nH]c(C)c(CC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate?
The InChIKey is UCYMGHSAYDFWEH-VMDDCDFDSA-N. The full InChI is InChI=1S/C88H112N12O15/c1-52-64(67-46-61(110-13)34-37-70(67)95-52)49-73(101)86(89,40-16-19-43-92-80(107)113-83(4,5)6)77(104)98-58-28-22-55(23-29-58)76(56-24-30-59(31-25-56)99-78(105)87(90,41-17-20-44-93-81(108)114-84(7,8)9)74(102)50-65-53(2)96-71-38-35-62(111-14)47-68(65)71)57-26-32-60(33-27-57)100-79(106)88(91,42-18-21-45-94-82(109)115-85(10,11)12)75(103)51-66-54(3)97-72-39-36-63(112-15)48-69(66)72/h22-39,46-48,76,95-97H,16-21,40-45,49-51,89-91H2,1-15H3,(H,92,107)(H,93,108)(H,94,109)(H,98,104)(H,99,105)(H,100,106)/t86-,87-,88-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate?
tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate has a molecular weight of 1577.93 g/mol, XLogP of 13.69, 36 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-amino-5-[[4-[bis[4-[[(2S)-2-amino-2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]phenyl]carbamoyl]-7-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxoheptyl]carbamate is sourced from PubChem (CID 87970950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).