tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C85H153N15O23 — CID 118136757

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESC#CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@](C)(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C85H153N15O23/c1-27-48-86-62(101)56(94-66(105)60(95-67(106)61(99-75(114)122-83(20,21)22)45-32-38-53-92-71(110)118-79(8,9)10)44-29-35-50-88-64(103)58(97-73(112)120-81(14,15)16)42-30-36-51-90-69(108)116-77(2,3)4)41-28-34-49-87-63(102)57(96-68(107)85(26,100-76(115)123-84(23,24)25)47-33-39-54-93-72(111)119-80(11,12)13)46-40-55-89-65(104)59(98-74(113)121-82(17,18)19)43-31-37-52-91-70(109)117-78(5,6)7/h1,56-61H,28-55H2,2-26H3,(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,94,105)(H,95,106)(H,96,107)(H,97,112)(H,98,113)(H,99,114)(H,100,115)/t56-,57-,58-,59-,60-,61-,85-/m0/s1
InChIKeyKMJJLSYPNQCEGJ-DVPNHXCFSA-N
MW1753.24 g/mol
LogP9.40
Rot. Bonds49

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 118136757) has the molecular formula C85H153N15O23 and a molecular weight of 1753.24 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
PubChem CID118136757
Molecular FormulaC85H153N15O23
Molecular Weight1753.24 g/mol
Exact Mass1752.13
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
SMILESC#CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@](C)(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C85H153N15O23/c1-27-48-86-62(101)56(94-66(105)60(95-67(106)61(99-75(114)122-83(20,21)22)45-32-38-53-92-71(110)118-79(8,9)10)44-29-35-50-88-64(103)58(97-73(112)120-81(14,15)16)42-30-36-51-90-69(108)116-77(2,3)4)41-28-34-49-87-63(102)57(96-68(107)85(26,100-76(115)123-84(23,24)25)47-33-39-54-93-72(111)119-80(11,12)13)46-40-55-89-65(104)59(98-74(113)121-82(17,18)19)43-31-37-52-91-70(109)117-78(5,6)7/h1,56-61H,28-55H2,2-26H3,(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,94,105)(H,95,106)(H,96,107)(H,97,112)(H,98,113)(H,99,114)(H,100,115)/t56-,57-,58-,59-,60-,61-,85-/m0/s1
InChIKeyKMJJLSYPNQCEGJ-DVPNHXCFSA-N
XLogP9.40
TPSA510.34 Ų
H-Bond Donors15
H-Bond Acceptors23
Rotatable Bonds49
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001753.24
LogP ≤ 59.40
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 11343618
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
(2,3,4,5,6-pentafluorophenyl) 2,6-bis[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
CID 58455228
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 118136757) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is C#CCNC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@](C)(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is KMJJLSYPNQCEGJ-DVPNHXCFSA-N. The full InChI is InChI=1S/C85H153N15O23/c1-27-48-86-62(101)56(94-66(105)60(95-67(106)61(99-75(114)122-83(20,21)22)45-32-38-53-92-71(110)118-79(8,9)10)44-29-35-50-88-64(103)58(97-73(112)120-81(14,15)16)42-30-36-51-90-69(108)116-77(2,3)4)41-28-34-49-87-63(102)57(96-68(107)85(26,100-76(115)123-84(23,24)25)47-33-39-54-93-72(111)119-80(11,12)13)46-40-55-89-65(104)59(98-74(113)121-82(17,18)19)43-31-37-52-91-70(109)117-78(5,6)7/h1,56-61H,28-55H2,2-26H3,(H,86,101)(H,87,102)(H,88,103)(H,89,104)(H,90,108)(H,91,109)(H,92,110)(H,93,111)(H,94,105)(H,95,106)(H,96,107)(H,97,112)(H,98,113)(H,99,114)(H,100,115)/t56-,57-,58-,59-,60-,61-,85-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 1753.24 g/mol, XLogP of 9.40, 49 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-6-oxo-6-(prop-2-ynylamino)hexyl]amino]-5-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxopentan-2-yl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 118136757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).