tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate

C63H119N7O10 — CID 87108181

IUPACtert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)[C@H](CCC/N=C(\N)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C63H119N7O10/c1-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-49-70(48-43-41-39-37-35-33-30-28-26-24-22-20-18-16-2)54(72)52(68-58(75)79-62(9,10)11)51(67-57(74)78-61(6,7)8)53(71)50(66-56(73)77-60(3,4)5)46-45-47-65-55(64)69-59(76)80-63(12,13)14/h29,31,50-52H,15-28,30,32-49H2,1-14H3,(H,66,73)(H,67,74)(H,68,75)(H3,64,65,69,76)/b31-29-/t50-,51?,52?/m0/s1
InChIKeyWCSBTFLYOJWFSW-MTGCXCCZSA-N
MW1134.68 g/mol
LogP15.20
Rot. Bonds42

About tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate

tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate (PubChem CID 87108181) has the molecular formula C63H119N7O10 and a molecular weight of 1134.68 g/mol. Its IUPAC name is tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate
PubChem CID87108181
Molecular FormulaC63H119N7O10
Molecular Weight1134.68 g/mol
Exact Mass1133.90
IUPAC Nametert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)[C@H](CCC/N=C(\N)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C63H119N7O10/c1-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-49-70(48-43-41-39-37-35-33-30-28-26-24-22-20-18-16-2)54(72)52(68-58(75)79-62(9,10)11)51(67-57(74)78-61(6,7)8)53(71)50(66-56(73)77-60(3,4)5)46-45-47-65-55(64)69-59(76)80-63(12,13)14/h29,31,50-52H,15-28,30,32-49H2,1-14H3,(H,66,73)(H,67,74)(H,68,75)(H3,64,65,69,76)/b31-29-/t50-,51?,52?/m0/s1
InChIKeyWCSBTFLYOJWFSW-MTGCXCCZSA-N
XLogP15.20
TPSA229.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.68
LogP ≤ 515.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate (CID 87108181) is tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(NC(=O)OC(C)(C)C)C(=O)[C@H](CCC/N=C(\N)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate?
The InChIKey is WCSBTFLYOJWFSW-MTGCXCCZSA-N. The full InChI is InChI=1S/C63H119N7O10/c1-15-17-19-21-23-25-27-29-31-32-34-36-38-40-42-44-49-70(48-43-41-39-37-35-33-30-28-26-24-22-20-18-16-2)54(72)52(68-58(75)79-62(9,10)11)51(67-57(74)78-61(6,7)8)53(71)50(66-56(73)77-60(3,4)5)46-45-47-65-55(64)69-59(76)80-63(12,13)14/h29,31,50-52H,15-28,30,32-49H2,1-14H3,(H,66,73)(H,67,74)(H,68,75)(H3,64,65,69,76)/b31-29-/t50-,51?,52?/m0/s1.
What are the key properties of tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate?
tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate has a molecular weight of 1134.68 g/mol, XLogP of 15.20, 42 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-1-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-8-[hexadecyl-[(Z)-octadec-9-enyl]amino]-6,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctan-4-yl]carbamate is sourced from PubChem (CID 87108181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).