tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate

C39H71N5O10 — CID 159581674

IUPACtert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
SMILESCCC(=O)[C@@H](C)CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CCC(=O)[C@@H](N)CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O5.C19H35N3O5/c1-9-15(23)14(2)12-10-11-13-16(21-17(24)26-19(3,4)5)22-18(25)27-20(6,7)8;1-8-14(23)13(20)11-9-10-12-15(21-16(24)26-18(2,3)4)22-17(25)27-19(5,6)7/h14H,9-13H2,1-8H3,(H,21,22,24,25);13H,8-12,20H2,1-7H3,(H,21,22,24,25)/t14-;13-/m00/s1
InChIKeyMJCBRGSOLJCDHH-ALKXEWLGSA-N
MW770.02 g/mol
LogP8.73
Rot. Bonds14

About tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate

tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate (PubChem CID 159581674) has the molecular formula C39H71N5O10 and a molecular weight of 770.02 g/mol. Its IUPAC name is tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
PubChem CID159581674
Molecular FormulaC39H71N5O10
Molecular Weight770.02 g/mol
Exact Mass769.52
IUPAC Nametert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
SMILESCCC(=O)[C@@H](C)CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CCC(=O)[C@@H](N)CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H36N2O5.C19H35N3O5/c1-9-15(23)14(2)12-10-11-13-16(21-17(24)26-19(3,4)5)22-18(25)27-20(6,7)8;1-8-14(23)13(20)11-9-10-12-15(21-16(24)26-18(2,3)4)22-17(25)27-19(5,6)7/h14H,9-13H2,1-8H3,(H,21,22,24,25);13H,8-12,20H2,1-7H3,(H,21,22,24,25)/t14-;13-/m00/s1
InChIKeyMJCBRGSOLJCDHH-ALKXEWLGSA-N
XLogP8.73
TPSA214.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.02
LogP ≤ 58.73
H-Bond Donors ≤ 53
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-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate with MolForge

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Related Compounds

tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate
CID 159581675
2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid
CID 76679389
tert-butyl N-[N'-[(5S)-5-amino-6-oxooctyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 158533463
tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate;tert-butyl N-[(6S)-8-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-6-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octylidene]carbamate
CID 165080201
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 11470624
2-O-tert-butyl 1-O-(2-methylheptanoyl) oxalate
CID 175079835
tert-butyl N-[N'-[5-amino-6-(dimethylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 137464968
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102
tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
10-amino-8-hydroxy-4,8-dimethylundecan-3-one
CID 143260657
tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate
CID 173196777
tert-butyl N-[3-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propylidene]carbamate
CID 90997161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate?
The IUPAC name of tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate (CID 159581674) is tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate?
The canonical SMILES for tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate is CCC(=O)[C@@H](C)CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CCC(=O)[C@@H](N)CCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate?
The InChIKey is MJCBRGSOLJCDHH-ALKXEWLGSA-N. The full InChI is InChI=1S/C20H36N2O5.C19H35N3O5/c1-9-15(23)14(2)12-10-11-13-16(21-17(24)26-19(3,4)5)22-18(25)27-20(6,7)8;1-8-14(23)13(20)11-9-10-12-15(21-16(24)26-18(2,3)4)22-17(25)27-19(5,6)7/h14H,9-13H2,1-8H3,(H,21,22,24,25);13H,8-12,20H2,1-7H3,(H,21,22,24,25)/t14-;13-/m00/s1.
What are the key properties of tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate?
tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate has a molecular weight of 770.02 g/mol, XLogP of 8.73, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S)-6-amino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate;tert-butyl N-[(6S)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxononylidene]carbamate is sourced from PubChem (CID 159581674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).