(4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide

C30H39N5O5 — CID 166012898

IUPAC(4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide
SMILESC[C@@H](OCc1ccc(CCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@@H](N)CCC(N)=O
InChIInChI=1S/C30H39N5O5/c1-19(23(31)12-15-27(32)36)40-18-22-9-7-20(8-10-22)5-3-4-6-21-11-13-24-26(17-21)34(2)30(39)35(24)25-14-16-28(37)33-29(25)38/h7-11,13,17,19,23,25H,3-6,12,14-16,18,31H2,1-2H3,(H2,32,36)(H,33,37,38)/t19-,23+,25?/m1/s1
InChIKeyTUZYLQMWJWDNRQ-RPGGLDLESA-N
MW549.67 g/mol
LogP2.38
Rot. Bonds13

About (4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide

(4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide (PubChem CID 166012898) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide.

Molecular Properties

Compound Name(4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide
PubChem CID166012898
Molecular FormulaC30H39N5O5
Molecular Weight549.67 g/mol
Exact Mass549.30
IUPAC Name(4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide
SMILESC[C@@H](OCc1ccc(CCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@@H](N)CCC(N)=O
InChIInChI=1S/C30H39N5O5/c1-19(23(31)12-15-27(32)36)40-18-22-9-7-20(8-10-22)5-3-4-6-21-11-13-24-26(17-21)34(2)30(39)35(24)25-14-16-28(37)33-29(25)38/h7-11,13,17,19,23,25H,3-6,12,14-16,18,31H2,1-2H3,(H2,32,36)(H,33,37,38)/t19-,23+,25?/m1/s1
InChIKeyTUZYLQMWJWDNRQ-RPGGLDLESA-N
XLogP2.38
TPSA151.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide?
The IUPAC name of (4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide (CID 166012898) is (4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide.
What is the SMILES notation for (4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide?
The canonical SMILES for (4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide is C[C@@H](OCc1ccc(CCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)[C@@H](N)CCC(N)=O.
What is the InChIKey of (4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide?
The InChIKey is TUZYLQMWJWDNRQ-RPGGLDLESA-N. The full InChI is InChI=1S/C30H39N5O5/c1-19(23(31)12-15-27(32)36)40-18-22-9-7-20(8-10-22)5-3-4-6-21-11-13-24-26(17-21)34(2)30(39)35(24)25-14-16-28(37)33-29(25)38/h7-11,13,17,19,23,25H,3-6,12,14-16,18,31H2,1-2H3,(H2,32,36)(H,33,37,38)/t19-,23+,25?/m1/s1.
What are the key properties of (4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide?
(4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide has a molecular weight of 549.67 g/mol, XLogP of 2.38, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide is sourced from PubChem (CID 166012898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).