methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H31BrN4O3 — CID 148933016

IUPACmethyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CC(=C)/C=C(\Br)[C@@H](CN)NC1=CC12CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C21H31BrN4O3/c1-6-14(4)10-15(22)16(12-23)24-17-11-21(17)8-7-9-26(21)19(27)18(13(2)3)25-20(28)29-5/h6,10-11,13,16,18,24H,1,4,7-9,12,23H2,2-3,5H3,(H,25,28)/b15-10-/t16-,18+,21?/m1/s1
InChIKeyPMHSUBOJSIYVIR-PBCDTTKGSA-N
MW467.41 g/mol
LogP2.56
Rot. Bonds9

About methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 148933016) has the molecular formula C21H31BrN4O3 and a molecular weight of 467.41 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID148933016
Molecular FormulaC21H31BrN4O3
Molecular Weight467.41 g/mol
Exact Mass466.16
IUPAC Namemethyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CC(=C)/C=C(\Br)[C@@H](CN)NC1=CC12CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C21H31BrN4O3/c1-6-14(4)10-15(22)16(12-23)24-17-11-21(17)8-7-9-26(21)19(27)18(13(2)3)25-20(28)29-5/h6,10-11,13,16,18,24H,1,4,7-9,12,23H2,2-3,5H3,(H,25,28)/b15-10-/t16-,18+,21?/m1/s1
InChIKeyPMHSUBOJSIYVIR-PBCDTTKGSA-N
XLogP2.56
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 148933016) is methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=CC(=C)/C=C(\Br)[C@@H](CN)NC1=CC12CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PMHSUBOJSIYVIR-PBCDTTKGSA-N. The full InChI is InChI=1S/C21H31BrN4O3/c1-6-14(4)10-15(22)16(12-23)24-17-11-21(17)8-7-9-26(21)19(27)18(13(2)3)25-20(28)29-5/h6,10-11,13,16,18,24H,1,4,7-9,12,23H2,2-3,5H3,(H,25,28)/b15-10-/t16-,18+,21?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 467.41 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[[(2R,3Z)-1-amino-3-bromo-5-methylidenehepta-3,6-dien-2-yl]amino]-4-azaspiro[2.4]hept-1-en-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 148933016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).