methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate

C24H35N7O8 — CID 177430616

IUPACmethyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate
SMILESCOC(=O)C1C/C=C/C[C@H](NC(=O)C2C/C=C/C[C@H](N)C(=O)N[C@@H](C)C(=O)N2)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C24H35N7O8/c1-12-19(33)28-14(8-4-3-7-13(25)20(34)27-12)21(35)29-15-9-5-6-10-16(24(38)39-2)30-23(37)17(11-18(26)32)31-22(15)36/h3-6,12-17H,7-11,25H2,1-2H3,(H2,26,32)(H,27,34)(H,28,33)(H,29,35)(H,30,37)(H,31,36)/b4-3+,6-5+/t12-,13-,14?,15-,16?,17-/m0/s1
InChIKeyGEXBJRJMBOFZET-KBCDXTKCSA-N
MW549.59 g/mol
LogP-3.49
Rot. Bonds5

About methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate

methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate (PubChem CID 177430616) has the molecular formula C24H35N7O8 and a molecular weight of 549.59 g/mol. Its IUPAC name is methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate
PubChem CID177430616
Molecular FormulaC24H35N7O8
Molecular Weight549.59 g/mol
Exact Mass549.25
IUPAC Namemethyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate
SMILESCOC(=O)C1C/C=C/C[C@H](NC(=O)C2C/C=C/C[C@H](N)C(=O)N[C@@H](C)C(=O)N2)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C24H35N7O8/c1-12-19(33)28-14(8-4-3-7-13(25)20(34)27-12)21(35)29-15-9-5-6-10-16(24(38)39-2)30-23(37)17(11-18(26)32)31-22(15)36/h3-6,12-17H,7-11,25H2,1-2H3,(H2,26,32)(H,27,34)(H,28,33)(H,29,35)(H,30,37)(H,31,36)/b4-3+,6-5+/t12-,13-,14?,15-,16?,17-/m0/s1
InChIKeyGEXBJRJMBOFZET-KBCDXTKCSA-N
XLogP-3.49
TPSA240.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 5-3.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate?
The IUPAC name of methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate (CID 177430616) is methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate.
What is the SMILES notation for methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate?
The canonical SMILES for methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate is COC(=O)C1C/C=C/C[C@H](NC(=O)C2C/C=C/C[C@H](N)C(=O)N[C@@H](C)C(=O)N2)C(=O)N[C@@H](CC(N)=O)C(=O)N1.
What is the InChIKey of methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate?
The InChIKey is GEXBJRJMBOFZET-KBCDXTKCSA-N. The full InChI is InChI=1S/C24H35N7O8/c1-12-19(33)28-14(8-4-3-7-13(25)20(34)27-12)21(35)29-15-9-5-6-10-16(24(38)39-2)30-23(37)17(11-18(26)32)31-22(15)36/h3-6,12-17H,7-11,25H2,1-2H3,(H2,26,32)(H,27,34)(H,28,33)(H,29,35)(H,30,37)(H,31,36)/b4-3+,6-5+/t12-,13-,14?,15-,16?,17-/m0/s1.
What are the key properties of methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate?
methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate has a molecular weight of 549.59 g/mol, XLogP of -3.49, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,7E,10S)-10-[[(2S,7E,10S)-10-amino-2-methyl-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carbonyl]amino]-2-(2-amino-2-oxoethyl)-3,11-dioxo-1,4-diazacycloundec-7-ene-5-carboxylate is sourced from PubChem (CID 177430616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).