(2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide

C23H35N7O5S — CID 142516129

IUPAC(2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide
SMILESC[C@](N)(CO)C(=O)Nc1ccc(S(=O)(=O)Nc2ccn(CCCCN3CCC(N)CC3)c(=O)n2)cc1
InChIInChI=1S/C23H35N7O5S/c1-23(25,16-31)21(32)26-18-4-6-19(7-5-18)36(34,35)28-20-10-15-30(22(33)27-20)12-3-2-11-29-13-8-17(24)9-14-29/h4-7,10,15,17,31H,2-3,8-9,11-14,16,24-25H2,1H3,(H,26,32)(H,27,28,33)/t23-/m0/s1
InChIKeyMEJXQIADVHNCPW-QHCPKHFHSA-N
MW521.64 g/mol
LogP-0.10
Rot. Bonds11

About (2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide

(2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide (PubChem CID 142516129) has the molecular formula C23H35N7O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide
PubChem CID142516129
Molecular FormulaC23H35N7O5S
Molecular Weight521.64 g/mol
Exact Mass521.24
IUPAC Name(2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide
SMILESC[C@](N)(CO)C(=O)Nc1ccc(S(=O)(=O)Nc2ccn(CCCCN3CCC(N)CC3)c(=O)n2)cc1
InChIInChI=1S/C23H35N7O5S/c1-23(25,16-31)21(32)26-18-4-6-19(7-5-18)36(34,35)28-20-10-15-30(22(33)27-20)12-3-2-11-29-13-8-17(24)9-14-29/h4-7,10,15,17,31H,2-3,8-9,11-14,16,24-25H2,1H3,(H,26,32)(H,27,28,33)/t23-/m0/s1
InChIKeyMEJXQIADVHNCPW-QHCPKHFHSA-N
XLogP-0.10
TPSA185.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide (CID 142516129) is (2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide is C[C@](N)(CO)C(=O)Nc1ccc(S(=O)(=O)Nc2ccn(CCCCN3CCC(N)CC3)c(=O)n2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide?
The InChIKey is MEJXQIADVHNCPW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H35N7O5S/c1-23(25,16-31)21(32)26-18-4-6-19(7-5-18)36(34,35)28-20-10-15-30(22(33)27-20)12-3-2-11-29-13-8-17(24)9-14-29/h4-7,10,15,17,31H,2-3,8-9,11-14,16,24-25H2,1H3,(H,26,32)(H,27,28,33)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide?
(2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide has a molecular weight of 521.64 g/mol, XLogP of -0.10, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[[1-[4-(4-aminopiperidin-1-yl)butyl]-2-oxopyrimidin-4-yl]sulfamoyl]phenyl]-3-hydroxy-2-methylpropanamide is sourced from PubChem (CID 142516129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).