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

C81H99N13O12 — CID 87970894

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCCCC[C@](N)(C(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N(c2ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C81H99N13O12/c1-76(2,3)104-73(101)85-43-19-16-40-79(82,67(95)46-52-49-88-64-25-13-10-22-61(52)64)70(98)91-55-28-34-58(35-29-55)94(59-36-30-56(31-37-59)92-71(99)80(83,41-17-20-44-86-74(102)105-77(4,5)6)68(96)47-53-50-89-65-26-14-11-23-62(53)65)60-38-32-57(33-39-60)93-72(100)81(84,42-18-21-45-87-75(103)106-78(7,8)9)69(97)48-54-51-90-66-27-15-12-24-63(54)66/h10-15,22-39,49-51,88-90H,16-21,40-48,82-84H2,1-9H3,(H,85,101)(H,86,102)(H,87,103)(H,91,98)(H,92,99)(H,93,100)/t79-,80-,81-/m0/s1
InChIKeyGZKSJHIQXPMTBG-DJYPZEJZSA-N
MW1446.76 g/mol
LogP13.03
Rot. Bonds33

About 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

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 (PubChem CID 87970894) has the molecular formula C81H99N13O12 and a molecular weight of 1446.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID87970894
Molecular FormulaC81H99N13O12
Molecular Weight1446.76 g/mol
Exact Mass1445.75
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCCCC[C@](N)(C(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N(c2ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccccc34)cc2)cc1
InChIInChI=1S/C81H99N13O12/c1-76(2,3)104-73(101)85-43-19-16-40-79(82,67(95)46-52-49-88-64-25-13-10-22-61(52)64)70(98)91-55-28-34-58(35-29-55)94(59-36-30-56(31-37-59)92-71(99)80(83,41-17-20-44-86-74(102)105-77(4,5)6)68(96)47-53-50-89-65-26-14-11-23-62(53)65)60-38-32-57(33-39-60)93-72(100)81(84,42-18-21-45-87-75(103)106-78(7,8)9)69(97)48-54-51-90-66-27-15-12-24-63(54)66/h10-15,22-39,49-51,88-90H,16-21,40-48,82-84H2,1-9H3,(H,85,101)(H,86,102)(H,87,103)(H,91,98)(H,92,99)(H,93,100)/t79-,80-,81-/m0/s1
InChIKeyGZKSJHIQXPMTBG-DJYPZEJZSA-N
XLogP13.03
TPSA382.17 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001446.76
LogP ≤ 513.03
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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'}

Analyze 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 with MolForge

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Related Compounds

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
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
2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 54016273
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
4-bromo-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 57047711
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
4-acetyloxy-2-(1H-indol-3-ylmethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 57211458
(2S)-2,6-diamino-N-[4-[bis[4-[[(2S)-2,6-diamino-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanoyl]amino]phenyl]methyl]phenyl]-2-[2-(7-methyl-1H-indol-3-yl)acetyl]hexanamide
CID 87970492
tert-butyl N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 59319901

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCCC[C@](N)(C(=O)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N(c2ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)[C@](N)(CCCCNC(=O)OC(C)(C)C)C(=O)Cc3c[nH]c4ccccc34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is GZKSJHIQXPMTBG-DJYPZEJZSA-N. The full InChI is InChI=1S/C81H99N13O12/c1-76(2,3)104-73(101)85-43-19-16-40-79(82,67(95)46-52-49-88-64-25-13-10-22-61(52)64)70(98)91-55-28-34-58(35-29-55)94(59-36-30-56(31-37-59)92-71(99)80(83,41-17-20-44-86-74(102)105-77(4,5)6)68(96)47-53-50-89-65-26-14-11-23-62(53)65)60-38-32-57(33-39-60)93-72(100)81(84,42-18-21-45-87-75(103)106-78(7,8)9)69(97)48-54-51-90-66-27-15-12-24-63(54)66/h10-15,22-39,49-51,88-90H,16-21,40-48,82-84H2,1-9H3,(H,85,101)(H,86,102)(H,87,103)(H,91,98)(H,92,99)(H,93,100)/t79-,80-,81-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1446.76 g/mol, XLogP of 13.03, 33 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87970894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).