2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide

C29H58N6O2S — CID 170277177

IUPAC2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide
SMILESC/N=C(\NC)NCCCC(N)C(=O)NCCSCC(=O)NCCCC[C@@]1(C)CCCCCCC(C)CCC1
InChIInChI=1S/C29H58N6O2S/c1-24-13-7-5-6-8-16-29(2,18-11-14-24)17-9-10-19-33-26(36)23-38-22-21-34-27(37)25(30)15-12-20-35-28(31-3)32-4/h24-25H,5-23,30H2,1-4H3,(H,33,36)(H,34,37)(H2,31,32,35)/t24?,25?,29-/m1/s1
InChIKeyYXQQFLGFOXWVTP-KZNPQIALSA-N
MW554.89 g/mol
LogP4.19
Rot. Bonds15

About 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide

2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide (PubChem CID 170277177) has the molecular formula C29H58N6O2S and a molecular weight of 554.89 g/mol. Its IUPAC name is 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide.

Molecular Properties

Compound Name2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide
PubChem CID170277177
Molecular FormulaC29H58N6O2S
Molecular Weight554.89 g/mol
Exact Mass554.43
IUPAC Name2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide
SMILESC/N=C(\NC)NCCCC(N)C(=O)NCCSCC(=O)NCCCC[C@@]1(C)CCCCCCC(C)CCC1
InChIInChI=1S/C29H58N6O2S/c1-24-13-7-5-6-8-16-29(2,18-11-14-24)17-9-10-19-33-26(36)23-38-22-21-34-27(37)25(30)15-12-20-35-28(31-3)32-4/h24-25H,5-23,30H2,1-4H3,(H,33,36)(H,34,37)(H2,31,32,35)/t24?,25?,29-/m1/s1
InChIKeyYXQQFLGFOXWVTP-KZNPQIALSA-N
XLogP4.19
TPSA120.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.89
LogP ≤ 54.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide?
The IUPAC name of 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide (CID 170277177) is 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide.
What is the SMILES notation for 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide?
The canonical SMILES for 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide is C/N=C(\NC)NCCCC(N)C(=O)NCCSCC(=O)NCCCC[C@@]1(C)CCCCCCC(C)CCC1.
What is the InChIKey of 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide?
The InChIKey is YXQQFLGFOXWVTP-KZNPQIALSA-N. The full InChI is InChI=1S/C29H58N6O2S/c1-24-13-7-5-6-8-16-29(2,18-11-14-24)17-9-10-19-33-26(36)23-38-22-21-34-27(37)25(30)15-12-20-35-28(31-3)32-4/h24-25H,5-23,30H2,1-4H3,(H,33,36)(H,34,37)(H2,31,32,35)/t24?,25?,29-/m1/s1.
What are the key properties of 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide?
2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide has a molecular weight of 554.89 g/mol, XLogP of 4.19, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]-N-[2-[2-[4-[(1S)-1,5-dimethylcycloundecyl]butylamino]-2-oxoethyl]sulfanylethyl]pentanamide is sourced from PubChem (CID 170277177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).