4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide

C38H61N3O7 — CID 161484975

IUPAC4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCc1ccccc1)OC)N(C)C(=O)C(CC(=O)C1(N)COC1)C(C)C
InChIInChI=1S/C38H61N3O7/c1-9-26(4)35(40(6)37(45)29(25(2)3)21-33(43)38(39)23-48-24-38)32(46-7)22-34(44)41-20-14-18-30(41)36(47-8)27(5)31(42)19-13-17-28-15-11-10-12-16-28/h10-12,15-16,25-27,29-30,32,35-36H,9,13-14,17-24,39H2,1-8H3
InChIKeyUWGMIHCSMJIRLP-UHFFFAOYSA-N
MW671.92 g/mol
LogP4.46
Rot. Bonds20

About 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide

4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide (PubChem CID 161484975) has the molecular formula C38H61N3O7 and a molecular weight of 671.92 g/mol. Its IUPAC name is 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
PubChem CID161484975
Molecular FormulaC38H61N3O7
Molecular Weight671.92 g/mol
Exact Mass671.45
IUPAC Name4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCc1ccccc1)OC)N(C)C(=O)C(CC(=O)C1(N)COC1)C(C)C
InChIInChI=1S/C38H61N3O7/c1-9-26(4)35(40(6)37(45)29(25(2)3)21-33(43)38(39)23-48-24-38)32(46-7)22-34(44)41-20-14-18-30(41)36(47-8)27(5)31(42)19-13-17-28-15-11-10-12-16-28/h10-12,15-16,25-27,29-30,32,35-36H,9,13-14,17-24,39H2,1-8H3
InChIKeyUWGMIHCSMJIRLP-UHFFFAOYSA-N
XLogP4.46
TPSA128.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.92
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-(3-aminooxetan-3-yl)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide
CID 161484980
(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159366087
methyl (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-4-(3-aminooxetan-3-yl)-4-oxo-2-propan-2-ylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoate
CID 160522947
(2R,5S)-2-[(1S)-1-aminoethyl]-5-(dimethylamino)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxoheptanamide
CID 159894575
5-amino-N-[1-[2-[3-[(3-hydroxy-1-phenylbut-3-en-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,5-dimethyl-4-oxo-2-propan-2-ylhexanamide;4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide;methane;methyl 2-[[3-[1-[4-[(5-amino-5-methyl-4-oxo-2-propan-2-ylhexanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]-3-phenylpropanoate
CID 161484974
(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-6-[4-(dimethylamino)phenyl]-1-methoxy-2-methyl-3-oxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 152854750
benzyl (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 170255300
(2R,5R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159786884
(2S)-2-ethyl-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 158959986
methyl (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S,6R)-5-(dimethylamino)-6-hydroxy-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoate
CID 158046475
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[ethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 58421809
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[tert-butyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 58195239

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?
The IUPAC name of 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide (CID 161484975) is 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide.
What is the SMILES notation for 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?
The canonical SMILES for 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)CCCc1ccccc1)OC)N(C)C(=O)C(CC(=O)C1(N)COC1)C(C)C.
What is the InChIKey of 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?
The InChIKey is UWGMIHCSMJIRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N3O7/c1-9-26(4)35(40(6)37(45)29(25(2)3)21-33(43)38(39)23-48-24-38)32(46-7)22-34(44)41-20-14-18-30(41)36(47-8)27(5)31(42)19-13-17-28-15-11-10-12-16-28/h10-12,15-16,25-27,29-30,32,35-36H,9,13-14,17-24,39H2,1-8H3.
What are the key properties of 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide?
4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide has a molecular weight of 671.92 g/mol, XLogP of 4.46, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminooxetan-3-yl)-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-oxo-2-propan-2-ylbutanamide is sourced from PubChem (CID 161484975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).