N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide

C22H32N6O4S — CID 70058855

IUPACN-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide
SMILESCC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCCN(C)CC1)n1ccnc1
InChIInChI=1S/C22H32N6O4S/c1-18(21(23)29)28(26-12-9-24-17-26)22(30)20(15-19-7-4-3-5-8-19)16-33(31,32)27-11-6-10-25(2)13-14-27/h3-5,7-9,12,17-18,20H,6,10-11,13-16H2,1-2H3,(H2,23,29)
InChIKeyLTTFFMAVJCSMAC-UHFFFAOYSA-N
MW476.60 g/mol
LogP0.05
Rot. Bonds9

About N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide

N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide (PubChem CID 70058855) has the molecular formula C22H32N6O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide
PubChem CID70058855
Molecular FormulaC22H32N6O4S
Molecular Weight476.60 g/mol
Exact Mass476.22
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide
SMILESCC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCCN(C)CC1)n1ccnc1
InChIInChI=1S/C22H32N6O4S/c1-18(21(23)29)28(26-12-9-24-17-26)22(30)20(15-19-7-4-3-5-8-19)16-33(31,32)27-11-6-10-25(2)13-14-27/h3-5,7-9,12,17-18,20H,6,10-11,13-16H2,1-2H3,(H2,23,29)
InChIKeyLTTFFMAVJCSMAC-UHFFFAOYSA-N
XLogP0.05
TPSA121.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide (CID 70058855) is N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide is CC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCCN(C)CC1)n1ccnc1.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide?
The InChIKey is LTTFFMAVJCSMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4S/c1-18(21(23)29)28(26-12-9-24-17-26)22(30)20(15-19-7-4-3-5-8-19)16-33(31,32)27-11-6-10-25(2)13-14-27/h3-5,7-9,12,17-18,20H,6,10-11,13-16H2,1-2H3,(H2,23,29).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide?
N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide has a molecular weight of 476.60 g/mol, XLogP of 0.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide is sourced from PubChem (CID 70058855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).