3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide

C34H45N5O4 — CID 19692752

IUPAC3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide
SMILESCNC(=O)NCc1ccccc1-c1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)CC(C)(C)NCC(C)O)cc1
InChIInChI=1S/C34H45N5O4/c1-24(40)21-38-34(2,3)20-31(41)39-30(19-16-25-10-6-5-7-11-25)32(42)36-22-26-14-17-27(18-15-26)29-13-9-8-12-28(29)23-37-33(43)35-4/h5-15,17-18,24,30,38,40H,16,19-23H2,1-4H3,(H,36,42)(H,39,41)(H2,35,37,43)
InChIKeyNDRCPNGOASRNQG-UHFFFAOYSA-N
MW587.77 g/mol
LogP3.66
Rot. Bonds15

About 3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide

3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide (PubChem CID 19692752) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is 3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide.

Molecular Properties

Compound Name3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide
PubChem CID19692752
Molecular FormulaC34H45N5O4
Molecular Weight587.77 g/mol
Exact Mass587.35
IUPAC Name3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide
SMILESCNC(=O)NCc1ccccc1-c1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)CC(C)(C)NCC(C)O)cc1
InChIInChI=1S/C34H45N5O4/c1-24(40)21-38-34(2,3)20-31(41)39-30(19-16-25-10-6-5-7-11-25)32(42)36-22-26-14-17-27(18-15-26)29-13-9-8-12-28(29)23-37-33(43)35-4/h5-15,17-18,24,30,38,40H,16,19-23H2,1-4H3,(H,36,42)(H,39,41)(H2,35,37,43)
InChIKeyNDRCPNGOASRNQG-UHFFFAOYSA-N
XLogP3.66
TPSA131.59 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.77
LogP ≤ 53.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide?
The IUPAC name of 3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide (CID 19692752) is 3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide.
What is the SMILES notation for 3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide?
The canonical SMILES for 3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide is CNC(=O)NCc1ccccc1-c1ccc(CNC(=O)C(CCc2ccccc2)NC(=O)CC(C)(C)NCC(C)O)cc1.
What is the InChIKey of 3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide?
The InChIKey is NDRCPNGOASRNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-24(40)21-38-34(2,3)20-31(41)39-30(19-16-25-10-6-5-7-11-25)32(42)36-22-26-14-17-27(18-15-26)29-13-9-8-12-28(29)23-37-33(43)35-4/h5-15,17-18,24,30,38,40H,16,19-23H2,1-4H3,(H,36,42)(H,39,41)(H2,35,37,43).
What are the key properties of 3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide?
3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide has a molecular weight of 587.77 g/mol, XLogP of 3.66, 15 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide is sourced from PubChem (CID 19692752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).