(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide

C38H50N8O4 — CID 90469062

IUPAC(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide
SMILESCC(C)[C@H](CC(=O)NCC(C)(C)C(N)=O)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)CC(=O)NCC(C)(C)C(N)=O)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C38H50N8O4/c1-22(2)28(17-32(48)44-21-38(6,7)36(40)50)34-42-19-30(46-34)27-14-10-25(11-15-27)24-8-12-26(13-9-24)29-18-41-33(45-29)23(3)16-31(47)43-20-37(4,5)35(39)49/h8-15,18-19,22-23,28H,16-17,20-21H2,1-7H3,(H2,39,49)(H2,40,50)(H,41,45)(H,42,46)(H,43,47)(H,44,48)/t23-,28+/m1/s1
InChIKeyOJHJODOZZMFQHC-LXFBAYGMSA-N
MW682.87 g/mol
LogP5.01
Rot. Bonds16

About (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide

(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide (PubChem CID 90469062) has the molecular formula C38H50N8O4 and a molecular weight of 682.87 g/mol. Its IUPAC name is (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide
PubChem CID90469062
Molecular FormulaC38H50N8O4
Molecular Weight682.87 g/mol
Exact Mass682.40
IUPAC Name(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide
SMILESCC(C)[C@H](CC(=O)NCC(C)(C)C(N)=O)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)CC(=O)NCC(C)(C)C(N)=O)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C38H50N8O4/c1-22(2)28(17-32(48)44-21-38(6,7)36(40)50)34-42-19-30(46-34)27-14-10-25(11-15-27)24-8-12-26(13-9-24)29-18-41-33(45-29)23(3)16-31(47)43-20-37(4,5)35(39)49/h8-15,18-19,22-23,28H,16-17,20-21H2,1-7H3,(H2,39,49)(H2,40,50)(H,41,45)(H,42,46)(H,43,47)(H,44,48)/t23-,28+/m1/s1
InChIKeyOJHJODOZZMFQHC-LXFBAYGMSA-N
XLogP5.01
TPSA201.74 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 55.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide?
The IUPAC name of (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide (CID 90469062) is (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide.
What is the SMILES notation for (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide?
The canonical SMILES for (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide is CC(C)[C@H](CC(=O)NCC(C)(C)C(N)=O)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)CC(=O)NCC(C)(C)C(N)=O)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide?
The InChIKey is OJHJODOZZMFQHC-LXFBAYGMSA-N. The full InChI is InChI=1S/C38H50N8O4/c1-22(2)28(17-32(48)44-21-38(6,7)36(40)50)34-42-19-30(46-34)27-14-10-25(11-15-27)24-8-12-26(13-9-24)29-18-41-33(45-29)23(3)16-31(47)43-20-37(4,5)35(39)49/h8-15,18-19,22-23,28H,16-17,20-21H2,1-7H3,(H2,39,49)(H2,40,50)(H,41,45)(H,42,46)(H,43,47)(H,44,48)/t23-,28+/m1/s1.
What are the key properties of (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide?
(3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide has a molecular weight of 682.87 g/mol, XLogP of 5.01, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-[5-[4-[4-[2-[(2R)-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-4-oxobutan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpentanamide is sourced from PubChem (CID 90469062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).