[4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate

C34H54N8O10S — CID 58583893

IUPAC[4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CCCCCN)C(=O)Oc1ccc(C(CNC(=O)CCSC2CC(=O)N(CCC(=O)NC)C2=O)OC(=O)NC(N)N)cc1OC
InChIInChI=1S/C34H54N8O10S/c1-5-20(2)30(40-28(45)9-7-6-8-14-35)32(48)51-22-11-10-21(17-23(22)50-4)24(52-34(49)41-33(36)37)19-39-27(44)13-16-53-25-18-29(46)42(31(25)47)15-12-26(43)38-3/h10-11,17,20,24-25,30,33H,5-9,12-16,18-19,35-37H2,1-4H3,(H,38,43)(H,39,44)(H,40,45)(H,41,49)/t20-,24?,25?,30-/m0/s1
InChIKeyDFEMEYBJNDJEFG-OEWWIUMZSA-N
MW766.92 g/mol
LogP0.12
Rot. Bonds23

About [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate

[4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate (PubChem CID 58583893) has the molecular formula C34H54N8O10S and a molecular weight of 766.92 g/mol. Its IUPAC name is [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate.

Molecular Properties

Compound Name[4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate
PubChem CID58583893
Molecular FormulaC34H54N8O10S
Molecular Weight766.92 g/mol
Exact Mass766.37
IUPAC Name[4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CCCCCN)C(=O)Oc1ccc(C(CNC(=O)CCSC2CC(=O)N(CCC(=O)NC)C2=O)OC(=O)NC(N)N)cc1OC
InChIInChI=1S/C34H54N8O10S/c1-5-20(2)30(40-28(45)9-7-6-8-14-35)32(48)51-22-11-10-21(17-23(22)50-4)24(52-34(49)41-33(36)37)19-39-27(44)13-16-53-25-18-29(46)42(31(25)47)15-12-26(43)38-3/h10-11,17,20,24-25,30,33H,5-9,12-16,18-19,35-37H2,1-4H3,(H,38,43)(H,39,44)(H,40,45)(H,41,49)/t20-,24?,25?,30-/m0/s1
InChIKeyDFEMEYBJNDJEFG-OEWWIUMZSA-N
XLogP0.12
TPSA276.60 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.92
LogP ≤ 50.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate?
The IUPAC name of [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate (CID 58583893) is [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate.
What is the SMILES notation for [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate?
The canonical SMILES for [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CCCCCN)C(=O)Oc1ccc(C(CNC(=O)CCSC2CC(=O)N(CCC(=O)NC)C2=O)OC(=O)NC(N)N)cc1OC.
What is the InChIKey of [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate?
The InChIKey is DFEMEYBJNDJEFG-OEWWIUMZSA-N. The full InChI is InChI=1S/C34H54N8O10S/c1-5-20(2)30(40-28(45)9-7-6-8-14-35)32(48)51-22-11-10-21(17-23(22)50-4)24(52-34(49)41-33(36)37)19-39-27(44)13-16-53-25-18-29(46)42(31(25)47)15-12-26(43)38-3/h10-11,17,20,24-25,30,33H,5-9,12-16,18-19,35-37H2,1-4H3,(H,38,43)(H,39,44)(H,40,45)(H,41,49)/t20-,24?,25?,30-/m0/s1.
What are the key properties of [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate?
[4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate has a molecular weight of 766.92 g/mol, XLogP of 0.12, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(diaminomethylcarbamoyloxy)-2-[3-[1-[3-(methylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]ethyl]-2-methoxyphenyl] (2S,3S)-2-(6-aminohexanoylamino)-3-methylpentanoate is sourced from PubChem (CID 58583893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).