N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide

C29H53N5O6 — CID 145169219

IUPACN-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
SMILESCCC(C)C(C(CC(=O)N1C(C(OC)C(C)C(N)=O)CC2C(C)C21)OC)N(C)C(=O)CNC(=O)C(NC)C(C)C
InChIInChI=1S/C29H53N5O6/c1-11-16(4)25(33(8)23(36)14-32-29(38)24(31-7)15(2)3)21(39-9)13-22(35)34-20(12-19-17(5)26(19)34)27(40-10)18(6)28(30)37/h15-21,24-27,31H,11-14H2,1-10H3,(H2,30,37)(H,32,38)
InChIKeyJGTKVANPPVSRAS-UHFFFAOYSA-N
MW567.77 g/mol
LogP1.00
Rot. Bonds16

About N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide

N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide (PubChem CID 145169219) has the molecular formula C29H53N5O6 and a molecular weight of 567.77 g/mol. Its IUPAC name is N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
PubChem CID145169219
Molecular FormulaC29H53N5O6
Molecular Weight567.77 g/mol
Exact Mass567.40
IUPAC NameN-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
SMILESCCC(C)C(C(CC(=O)N1C(C(OC)C(C)C(N)=O)CC2C(C)C21)OC)N(C)C(=O)CNC(=O)C(NC)C(C)C
InChIInChI=1S/C29H53N5O6/c1-11-16(4)25(33(8)23(36)14-32-29(38)24(31-7)15(2)3)21(39-9)13-22(35)34-20(12-19-17(5)26(19)34)27(40-10)18(6)28(30)37/h15-21,24-27,31H,11-14H2,1-10H3,(H2,30,37)(H,32,38)
InChIKeyJGTKVANPPVSRAS-UHFFFAOYSA-N
XLogP1.00
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.77
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide with MolForge

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Related Compounds

N-[2-[[(5S)-3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(phenacylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 144592043
N-[2-[[3-methoxy-5-methyl-1-[2-(4-methylhex-5-en-3-yl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 167113960
N-(2-hydroxyethyl)-3-[1-[4-[[2-[[3-hydroxy-2-(methylamino)butanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanamide
CID 170794576
N-[2-[[(3R,5S)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 170042358
N-[2-[[1-[2-[3-(benzylsulfanylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 145041783
(4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol
CID 145284942
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propan-1-ol
CID 145284962
4-(2-aminoethyl)aniline;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 144590085
N-[2-[[(5S)-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 155398977
N-[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]formamide;N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide;propane
CID 170585938
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(3S)-3-aminobutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]acetic acid
CID 155206919
tert-butyl 2-[[(2R,3R)-3-methoxy-3-[(1S,3S,5S)-2-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 135146239

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?
The IUPAC name of N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide (CID 145169219) is N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide.
What is the SMILES notation for N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?
The canonical SMILES for N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide is CCC(C)C(C(CC(=O)N1C(C(OC)C(C)C(N)=O)CC2C(C)C21)OC)N(C)C(=O)CNC(=O)C(NC)C(C)C.
What is the InChIKey of N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?
The InChIKey is JGTKVANPPVSRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N5O6/c1-11-16(4)25(33(8)23(36)14-32-29(38)24(31-7)15(2)3)21(39-9)13-22(35)34-20(12-19-17(5)26(19)34)27(40-10)18(6)28(30)37/h15-21,24-27,31H,11-14H2,1-10H3,(H2,30,37)(H,32,38).
What are the key properties of N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?
N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 567.77 g/mol, XLogP of 1.00, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[3-(3-amino-1-methoxy-2-methyl-3-oxopropyl)-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 145169219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).