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

C85H106N12O12 — CID 87971045

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCCCC[C@@](N)(C(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)CCc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)CCc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C85H106N12O12/c1-80(2,3)107-77(104)89-49-19-16-46-83(86,70(98)43-34-58-52-92-67-25-13-10-22-64(58)67)74(101)95-61-37-28-55(29-38-61)73(56-30-39-62(40-31-56)96-75(102)84(87,47-17-20-50-90-78(105)108-81(4,5)6)71(99)44-35-59-53-93-68-26-14-11-23-65(59)68)57-32-41-63(42-33-57)97-76(103)85(88,48-18-21-51-91-79(106)109-82(7,8)9)72(100)45-36-60-54-94-69-27-15-12-24-66(60)69/h10-15,22-33,37-42,52-54,73,92-94H,16-21,34-36,43-51,86-88H2,1-9H3,(H,89,104)(H,90,105)(H,91,106)(H,95,101)(H,96,102)(H,97,103)/t83-,84-,85-/m1/s1
InChIKeyOKIKUOGJPRASHN-VXZLADEQSA-N
MW1487.85 g/mol
LogP13.91
Rot. Bonds36

About 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

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 (PubChem CID 87971045) has the molecular formula C85H106N12O12 and a molecular weight of 1487.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID87971045
Molecular FormulaC85H106N12O12
Molecular Weight1487.85 g/mol
Exact Mass1486.81
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCCCC[C@@](N)(C(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)CCc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)CCc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C85H106N12O12/c1-80(2,3)107-77(104)89-49-19-16-46-83(86,70(98)43-34-58-52-92-67-25-13-10-22-64(58)67)74(101)95-61-37-28-55(29-38-61)73(56-30-39-62(40-31-56)96-75(102)84(87,47-17-20-50-90-78(105)108-81(4,5)6)71(99)44-35-59-53-93-68-26-14-11-23-65(59)68)57-32-41-63(42-33-57)97-76(103)85(88,48-18-21-51-91-79(106)109-82(7,8)9)72(100)45-36-60-54-94-69-27-15-12-24-66(60)69/h10-15,22-33,37-42,52-54,73,92-94H,16-21,34-36,43-51,86-88H2,1-9H3,(H,89,104)(H,90,105)(H,91,106)(H,95,101)(H,96,102)(H,97,103)/t83-,84-,85-/m1/s1
InChIKeyOKIKUOGJPRASHN-VXZLADEQSA-N
XLogP13.91
TPSA378.93 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001487.85
LogP ≤ 513.91
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-[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 with MolForge

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Related Compounds

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
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
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]hexanamide
CID 87971655
(2R)-2,5-diamino-N-[4-[bis[4-[[(2R)-2,5-diamino-2-[2-(1H-indol-3-yl)acetyl]pentanoyl]amino]phenyl]methyl]phenyl]-2-[2-(1H-indol-3-yl)acetyl]pentanamide
CID 87971221
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
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-hydroxy-3-(1H-indol-3-yl)propanoyl]hexanamide;hydrochloride
CID 87971178
(2R)-2-amino-N-[4-[bis[4-[[(2R)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanoyl]amino]phenyl]methyl]phenyl]-2-(1H-indol-3-ylmethyl)-3-oxo-4-thiophen-3-ylbutanamide
CID 87971274
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(6-chloro-1H-indol-3-yl)acetyl]hexanamide;hydrochloride
CID 87971070
2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 54016273
N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]-2,2-dimethylpropanediamide
CID 108964965
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
tert-butyl N-[2-[[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111987372

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCCC[C@@](N)(C(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)CCc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)CCc3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is OKIKUOGJPRASHN-VXZLADEQSA-N. The full InChI is InChI=1S/C85H106N12O12/c1-80(2,3)107-77(104)89-49-19-16-46-83(86,70(98)43-34-58-52-92-67-25-13-10-22-64(58)67)74(101)95-61-37-28-55(29-38-61)73(56-30-39-62(40-31-56)96-75(102)84(87,47-17-20-50-90-78(105)108-81(4,5)6)71(99)44-35-59-53-93-68-26-14-11-23-65(59)68)57-32-41-63(42-33-57)97-76(103)85(88,48-18-21-51-91-79(106)109-82(7,8)9)72(100)45-36-60-54-94-69-27-15-12-24-66(60)69/h10-15,22-33,37-42,52-54,73,92-94H,16-21,34-36,43-51,86-88H2,1-9H3,(H,89,104)(H,90,105)(H,91,106)(H,95,101)(H,96,102)(H,97,103)/t83-,84-,85-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1487.85 g/mol, XLogP of 13.91, 36 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-[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 is sourced from PubChem (CID 87971045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).