[1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate

C27H45N5O4S — CID 123277865

IUPAC[1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate
SMILESCC(C)C(S)N(C)C(=O)OC(C(=O)C1CCCCN(C)CC1)c1ccc(NC(=O)C(N)CCCN)cc1
InChIInChI=1S/C27H45N5O4S/c1-18(2)26(37)32(4)27(35)36-24(23(33)19-8-5-6-16-31(3)17-14-19)20-10-12-21(13-11-20)30-25(34)22(29)9-7-15-28/h10-13,18-19,22,24,26,37H,5-9,14-17,28-29H2,1-4H3,(H,30,34)
InChIKeyGGOLKEOXVJSNGN-UHFFFAOYSA-N
MW535.76 g/mol
LogP3.40
Rot. Bonds11

About [1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate

[1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate (PubChem CID 123277865) has the molecular formula C27H45N5O4S and a molecular weight of 535.76 g/mol. Its IUPAC name is [1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate.

Molecular Properties

Compound Name[1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate
PubChem CID123277865
Molecular FormulaC27H45N5O4S
Molecular Weight535.76 g/mol
Exact Mass535.32
IUPAC Name[1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate
SMILESCC(C)C(S)N(C)C(=O)OC(C(=O)C1CCCCN(C)CC1)c1ccc(NC(=O)C(N)CCCN)cc1
InChIInChI=1S/C27H45N5O4S/c1-18(2)26(37)32(4)27(35)36-24(23(33)19-8-5-6-16-31(3)17-14-19)20-10-12-21(13-11-20)30-25(34)22(29)9-7-15-28/h10-13,18-19,22,24,26,37H,5-9,14-17,28-29H2,1-4H3,(H,30,34)
InChIKeyGGOLKEOXVJSNGN-UHFFFAOYSA-N
XLogP3.40
TPSA130.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.76
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate?
The IUPAC name of [1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate (CID 123277865) is [1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate.
What is the SMILES notation for [1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate?
The canonical SMILES for [1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate is CC(C)C(S)N(C)C(=O)OC(C(=O)C1CCCCN(C)CC1)c1ccc(NC(=O)C(N)CCCN)cc1.
What is the InChIKey of [1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate?
The InChIKey is GGOLKEOXVJSNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O4S/c1-18(2)26(37)32(4)27(35)36-24(23(33)19-8-5-6-16-31(3)17-14-19)20-10-12-21(13-11-20)30-25(34)22(29)9-7-15-28/h10-13,18-19,22,24,26,37H,5-9,14-17,28-29H2,1-4H3,(H,30,34).
What are the key properties of [1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate?
[1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate has a molecular weight of 535.76 g/mol, XLogP of 3.40, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate is sourced from PubChem (CID 123277865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).