N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide

C27H49N3O5 — CID 73351572

IUPACN-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide
SMILESCCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C27H49N3O5/c1-11-12-13-18(6)15-19(7)25(32)29(9)21(14-16(2)3)24(31)28-22-20(8)35-27(34)23(17(4)5)30(10)26(22)33/h16-23H,11-15H2,1-10H3,(H,28,31)/t18?,19?,20-,21+,22+,23+/m1/s1
InChIKeyINKGRTLXDOLXHV-CSRZZCNDSA-N
MW495.71 g/mol
LogP3.63
Rot. Bonds12

About N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide

N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide (PubChem CID 73351572) has the molecular formula C27H49N3O5 and a molecular weight of 495.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide
PubChem CID73351572
Molecular FormulaC27H49N3O5
Molecular Weight495.71 g/mol
Exact Mass495.37
IUPAC NameN-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide
SMILESCCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C27H49N3O5/c1-11-12-13-18(6)15-19(7)25(32)29(9)21(14-16(2)3)24(31)28-22-20(8)35-27(34)23(17(4)5)30(10)26(22)33/h16-23H,11-15H2,1-10H3,(H,28,31)/t18?,19?,20-,21+,22+,23+/m1/s1
InChIKeyINKGRTLXDOLXHV-CSRZZCNDSA-N
XLogP3.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide?
The IUPAC name of N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide (CID 73351572) is N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide.
What is the SMILES notation for N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide?
The canonical SMILES for N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide is CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]1C.
What is the InChIKey of N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide?
The InChIKey is INKGRTLXDOLXHV-CSRZZCNDSA-N. The full InChI is InChI=1S/C27H49N3O5/c1-11-12-13-18(6)15-19(7)25(32)29(9)21(14-16(2)3)24(31)28-22-20(8)35-27(34)23(17(4)5)30(10)26(22)33/h16-23H,11-15H2,1-10H3,(H,28,31)/t18?,19?,20-,21+,22+,23+/m1/s1.
What are the key properties of N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide?
N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide has a molecular weight of 495.71 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S,6S,7R)-4,7-dimethyl-2,5-dioxo-3-propan-2-yl-1,4-oxazepan-6-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide is sourced from PubChem (CID 73351572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).