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

C76H97N9O15 — CID 91477059

IUPACtert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)Cc1ccc(O)cc1)[C@@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc3ccc(O)cc3)C(=O)OC(C)(C)C)cc2)c2ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc3ccc(O)cc3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C76H97N9O15/c1-74(2,3)98-71(95)83(64(89)46-49-19-37-58(86)38-20-49)61(16-10-13-43-77)68(92)80-55-31-25-52(26-32-55)67(53-27-33-56(34-28-53)81-69(93)62(17-11-14-44-78)84(72(96)99-75(4,5)6)65(90)47-50-21-39-59(87)40-22-50)54-29-35-57(36-30-54)82-70(94)63(18-12-15-45-79)85(73(97)100-76(7,8)9)66(91)48-51-23-41-60(88)42-24-51/h19-42,61-63,67,86-88H,10-18,43-48,77-79H2,1-9H3,(H,80,92)(H,81,93)(H,82,94)/t61-,62-,63-/m0/s1
InChIKeyZBOZKASAGMDDCA-QPUNLCADSA-N
MW1376.66 g/mol
LogP11.31
Rot. Bonds30

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

tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate (PubChem CID 91477059) has the molecular formula C76H97N9O15 and a molecular weight of 1376.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate
PubChem CID91477059
Molecular FormulaC76H97N9O15
Molecular Weight1376.66 g/mol
Exact Mass1375.71
IUPAC Nametert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)Cc1ccc(O)cc1)[C@@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc3ccc(O)cc3)C(=O)OC(C)(C)C)cc2)c2ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc3ccc(O)cc3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C76H97N9O15/c1-74(2,3)98-71(95)83(64(89)46-49-19-37-58(86)38-20-49)61(16-10-13-43-77)68(92)80-55-31-25-52(26-32-55)67(53-27-33-56(34-28-53)81-69(93)62(17-11-14-44-78)84(72(96)99-75(4,5)6)65(90)47-50-21-39-59(87)40-22-50)54-29-35-57(36-30-54)82-70(94)63(18-12-15-45-79)85(73(97)100-76(7,8)9)66(91)48-51-23-41-60(88)42-24-51/h19-42,61-63,67,86-88H,10-18,43-48,77-79H2,1-9H3,(H,80,92)(H,81,93)(H,82,94)/t61-,62-,63-/m0/s1
InChIKeyZBOZKASAGMDDCA-QPUNLCADSA-N
XLogP11.31
TPSA365.88 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001376.66
LogP ≤ 511.31
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-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[(2-hydroxybenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-(2-hydroxybenzoyl)carbamate
CID 90818868
benzyl N-[(2R)-6-amino-1-[4-[bis[4-[[(2R)-6-amino-2-[[2-(5-methyl-1H-indol-3-yl)acetyl]-phenylmethoxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(5-methyl-1H-indol-3-yl)acetyl]carbamate
CID 90996449
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid;hydrochloride
CID 10309941
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide
CID 87971224
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]hexanoic acid
CID 91000641
methyl (2S)-6-amino-2-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 9209525
acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
CID 158633457
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate
CID 58545911
tert-butyl N-[2-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate (CID 91477059) is tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate is CC(C)(C)OC(=O)N(C(=O)Cc1ccc(O)cc1)[C@@H](CCCCN)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc3ccc(O)cc3)C(=O)OC(C)(C)C)cc2)c2ccc(NC(=O)[C@H](CCCCN)N(C(=O)Cc3ccc(O)cc3)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate?
The InChIKey is ZBOZKASAGMDDCA-QPUNLCADSA-N. The full InChI is InChI=1S/C76H97N9O15/c1-74(2,3)98-71(95)83(64(89)46-49-19-37-58(86)38-20-49)61(16-10-13-43-77)68(92)80-55-31-25-52(26-32-55)67(53-27-33-56(34-28-53)81-69(93)62(17-11-14-44-78)84(72(96)99-75(4,5)6)65(90)47-50-21-39-59(87)40-22-50)54-29-35-57(36-30-54)82-70(94)63(18-12-15-45-79)85(73(97)100-76(7,8)9)66(91)48-51-23-41-60(88)42-24-51/h19-42,61-63,67,86-88H,10-18,43-48,77-79H2,1-9H3,(H,80,92)(H,81,93)(H,82,94)/t61-,62-,63-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate?
tert-butyl N-[(2S)-6-amino-1-[4-[bis[4-[[(2S)-6-amino-2-[[2-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate has a molecular weight of 1376.66 g/mol, XLogP of 11.31, 30 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-(4-hydroxyphenyl)acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]-N-[2-(4-hydroxyphenyl)acetyl]carbamate is sourced from PubChem (CID 91477059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).