tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate

C58H111N7O10 — CID 87108762

IUPACtert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCC)NC(=O)[C@H](CCCC(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)NC(=O)OC(C)(C)C
InChIInChI=1S/C58H111N7O10/c1-15-17-19-21-23-25-27-29-31-33-35-39-44(38-34-32-30-28-26-24-22-20-18-16-2)61-49(67)47(64-53(70)74-57(9,10)11)41-36-40-45(62-51(68)72-55(3,4)5)48(66)46(63-52(69)73-56(6,7)8)42-37-43-60-50(59)65-54(71)75-58(12,13)14/h44-47H,15-43H2,1-14H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)(H3,59,60,65,71)/t44?,45?,46-,47-/m0/s1
InChIKeyIIOQVLLGRNWURA-BYEWZCNBSA-N
MW1066.56 g/mol
LogP13.52
Rot. Bonds38

About tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate

tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate (PubChem CID 87108762) has the molecular formula C58H111N7O10 and a molecular weight of 1066.56 g/mol. Its IUPAC name is tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate
PubChem CID87108762
Molecular FormulaC58H111N7O10
Molecular Weight1066.56 g/mol
Exact Mass1065.84
IUPAC Nametert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCC)NC(=O)[C@H](CCCC(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)NC(=O)OC(C)(C)C
InChIInChI=1S/C58H111N7O10/c1-15-17-19-21-23-25-27-29-31-33-35-39-44(38-34-32-30-28-26-24-22-20-18-16-2)61-49(67)47(64-53(70)74-57(9,10)11)41-36-40-45(62-51(68)72-55(3,4)5)48(66)46(63-52(69)73-56(6,7)8)42-37-43-60-50(59)65-54(71)75-58(12,13)14/h44-47H,15-43H2,1-14H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)(H3,59,60,65,71)/t44?,45?,46-,47-/m0/s1
InChIKeyIIOQVLLGRNWURA-BYEWZCNBSA-N
XLogP13.52
TPSA237.87 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001066.56
LogP ≤ 513.52
H-Bond Donors ≤ 56
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'}

Analyze tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate with MolForge

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Related Compounds

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CID 87108181
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(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
tert-butyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 59033722
tert-butyl N-decan-5-ylcarbamate
CID 174754300
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
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CID 89081213
tert-butyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate (CID 87108762) is tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate is CCCCCCCCCCCCCC(CCCCCCCCCCCC)NC(=O)[C@H](CCCC(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)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate?
The InChIKey is IIOQVLLGRNWURA-BYEWZCNBSA-N. The full InChI is InChI=1S/C58H111N7O10/c1-15-17-19-21-23-25-27-29-31-33-35-39-44(38-34-32-30-28-26-24-22-20-18-16-2)61-49(67)47(64-53(70)74-57(9,10)11)41-36-40-45(62-51(68)72-55(3,4)5)48(66)46(63-52(69)73-56(6,7)8)42-37-43-60-50(59)65-54(71)75-58(12,13)14/h44-47H,15-43H2,1-14H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)(H3,59,60,65,71)/t44?,45?,46-,47-/m0/s1.
What are the key properties of tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate?
tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate has a molecular weight of 1066.56 g/mol, XLogP of 13.52, 38 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,8S)-11-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-1-(hexacosan-13-ylamino)-2,8-bis[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-dioxoundecan-6-yl]carbamate is sourced from PubChem (CID 87108762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).