tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate

C23H40N6O5 — CID 172771476

IUPACtert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1C(=NC(=O)OC(C)(C)C)NC(=O)CCCCCCC/C=C/CCCOC(=O)C1N=C(N)N
InChIInChI=1S/C23H40N6O5/c1-23(2,3)34-22(32)28-21-26-17(30)15-13-11-9-7-5-6-8-10-12-14-16-33-19(31)18(29(21)4)27-20(24)25/h8,10,18H,5-7,9,11-16H2,1-4H3,(H4,24,25,27)(H,26,28,30,32)/b10-8+/i4D3
InChIKeyMZYCYIWGJDQSGS-DXNLXGJLSA-N
MW483.63 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate

tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate (PubChem CID 172771476) has the molecular formula C23H40N6O5 and a molecular weight of 483.63 g/mol. Its IUPAC name is tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate
PubChem CID172771476
Molecular FormulaC23H40N6O5
Molecular Weight483.63 g/mol
Exact Mass483.32
IUPAC Nametert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate
SMILES[2H]C([2H])([2H])N1C(=NC(=O)OC(C)(C)C)NC(=O)CCCCCCC/C=C/CCCOC(=O)C1N=C(N)N
InChIInChI=1S/C23H40N6O5/c1-23(2,3)34-22(32)28-21-26-17(30)15-13-11-9-7-5-6-8-10-12-14-16-33-19(31)18(29(21)4)27-20(24)25/h8,10,18H,5-7,9,11-16H2,1-4H3,(H4,24,25,27)(H,26,28,30,32)/b10-8+/i4D3
InChIKeyMZYCYIWGJDQSGS-DXNLXGJLSA-N
XLogP2.55
TPSA161.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate?
The IUPAC name of tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate (CID 172771476) is tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate is [2H]C([2H])([2H])N1C(=NC(=O)OC(C)(C)C)NC(=O)CCCCCCC/C=C/CCCOC(=O)C1N=C(N)N.
What is the InChIKey of tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate?
The InChIKey is MZYCYIWGJDQSGS-DXNLXGJLSA-N. The full InChI is InChI=1S/C23H40N6O5/c1-23(2,3)34-22(32)28-21-26-17(30)15-13-11-9-7-5-6-8-10-12-14-16-33-19(31)18(29(21)4)27-20(24)25/h8,10,18H,5-7,9,11-16H2,1-4H3,(H4,24,25,27)(H,26,28,30,32)/b10-8+/i4D3.
What are the key properties of tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate?
tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate has a molecular weight of 483.63 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(15E)-3-(diaminomethylideneamino)-2,7-dioxo-4-(trideuteriomethyl)-1-oxa-4,6-diazacyclononadec-15-en-5-ylidene]carbamate is sourced from PubChem (CID 172771476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).