tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C23H38N4O5 — CID 46919648

IUPACtert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C23H38N4O5/c1-14(2)16-11-12-18(28)24-13-9-8-10-17(20(29)25-16)26-21(30)19(15(3)4)27-22(31)32-23(5,6)7/h8,10-12,14-17,19H,9,13H2,1-7H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/b10-8+,12-11+/t16-,17+,19+/m1/s1
InChIKeyGJDVJHJAGOUBCB-BGPGNRTJSA-N
MW450.58 g/mol
LogP1.79
Rot. Bonds5

About tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46919648) has the molecular formula C23H38N4O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID46919648
Molecular FormulaC23H38N4O5
Molecular Weight450.58 g/mol
Exact Mass450.28
IUPAC Nametert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIInChI=1S/C23H38N4O5/c1-14(2)16-11-12-18(28)24-13-9-8-10-17(20(29)25-16)26-21(30)19(15(3)4)27-22(31)32-23(5,6)7/h8,10-12,14-17,19H,9,13H2,1-7H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/b10-8+,12-11+/t16-,17+,19+/m1/s1
InChIKeyGJDVJHJAGOUBCB-BGPGNRTJSA-N
XLogP1.79
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

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CID 91692137

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46919648) is tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C(C)C)NC1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GJDVJHJAGOUBCB-BGPGNRTJSA-N. The full InChI is InChI=1S/C23H38N4O5/c1-14(2)16-11-12-18(28)24-13-9-8-10-17(20(29)25-16)26-21(30)19(15(3)4)27-22(31)32-23(5,6)7/h8,10-12,14-17,19H,9,13H2,1-7H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)/b10-8+,12-11+/t16-,17+,19+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 450.58 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46919648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).