tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate

C85H106N12O15 — CID 90739110

IUPACtert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate
SMILESCOc1ccc2[nH]cc(CC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(OC)cc56)C(=O)OC(C)(C)C)cc4)c4ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(OC)cc56)C(=O)OC(C)(C)C)cc4)cc3)c2c1
InChIInChI=1S/C85H106N12O15/c1-83(2,3)110-80(104)95(73(98)43-55-49-89-67-37-34-61(107-10)46-64(55)67)70(19-13-16-40-86)77(101)92-58-28-22-52(23-29-58)76(53-24-30-59(31-25-53)93-78(102)71(20-14-17-41-87)96(81(105)111-84(4,5)6)74(99)44-56-50-90-68-38-35-62(108-11)47-65(56)68)54-26-32-60(33-27-54)94-79(103)72(21-15-18-42-88)97(82(106)112-85(7,8)9)75(100)45-57-51-91-69-39-36-63(109-12)48-66(57)69/h22-39,46-51,70-72,76,89-91H,13-21,40-45,86-88H2,1-12H3,(H,92,101)(H,93,102)(H,94,103)/t70-,71-,72-/m0/s1
InChIKeyVVTFEYXSKZBDFJ-YREGAECOSA-N
MW1535.85 g/mol
LogP13.66
Rot. Bonds33

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

tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate (PubChem CID 90739110) has the molecular formula C85H106N12O15 and a molecular weight of 1535.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate
PubChem CID90739110
Molecular FormulaC85H106N12O15
Molecular Weight1535.85 g/mol
Exact Mass1534.79
IUPAC Nametert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate
SMILESCOc1ccc2[nH]cc(CC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(OC)cc56)C(=O)OC(C)(C)C)cc4)c4ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(OC)cc56)C(=O)OC(C)(C)C)cc4)cc3)c2c1
InChIInChI=1S/C85H106N12O15/c1-83(2,3)110-80(104)95(73(98)43-55-49-89-67-37-34-61(107-10)46-64(55)67)70(19-13-16-40-86)77(101)92-58-28-22-52(23-29-58)76(53-24-30-59(31-25-53)93-78(102)71(20-14-17-41-87)96(81(105)111-84(4,5)6)74(99)44-56-50-90-68-38-35-62(108-11)47-65(56)68)54-26-32-60(33-27-54)94-79(103)72(21-15-18-42-88)97(82(106)112-85(7,8)9)75(100)45-57-51-91-69-39-36-63(109-12)48-66(57)69/h22-39,46-51,70-72,76,89-91H,13-21,40-45,86-88H2,1-12H3,(H,92,101)(H,93,102)(H,94,103)/t70-,71-,72-/m0/s1
InChIKeyVVTFEYXSKZBDFJ-YREGAECOSA-N
XLogP13.66
TPSA380.25 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001535.85
LogP ≤ 513.66
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate (CID 90739110) is tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate is COc1ccc2[nH]cc(CC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(OC)cc56)C(=O)OC(C)(C)C)cc4)c4ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc5c[nH]c6ccc(OC)cc56)C(=O)OC(C)(C)C)cc4)cc3)c2c1.
What is the InChIKey of tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate?
The InChIKey is VVTFEYXSKZBDFJ-YREGAECOSA-N. The full InChI is InChI=1S/C85H106N12O15/c1-83(2,3)110-80(104)95(73(98)43-55-49-89-67-37-34-61(107-10)46-64(55)67)70(19-13-16-40-86)77(101)92-58-28-22-52(23-29-58)76(53-24-30-59(31-25-53)93-78(102)71(20-14-17-41-87)96(81(105)111-84(4,5)6)74(99)44-56-50-90-68-38-35-62(108-11)47-65(56)68)54-26-32-60(33-27-54)94-79(103)72(21-15-18-42-88)97(82(106)112-85(7,8)9)75(100)45-57-51-91-69-39-36-63(109-12)48-66(57)69/h22-39,46-51,70-72,76,89-91H,13-21,40-45,86-88H2,1-12H3,(H,92,101)(H,93,102)(H,94,103)/t70-,71-,72-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate?
tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate has a molecular weight of 1535.85 g/mol, XLogP of 13.66, 33 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methoxy-1H-indol-3-yl)acetyl]carbamate is sourced from PubChem (CID 90739110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).