benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H49N3O6 — CID 117071989

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO
InChIInChI=1S/C29H49N3O6/c1-18(2)13-23(26(34)21(7)16-33)30-27(35)24(14-19(3)4)31-28(36)25(15-20(5)6)32-29(37)38-17-22-11-9-8-10-12-22/h8-12,18-21,23-26,33-34H,13-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23+,24+,25+,26+/m1/s1
InChIKeyBQCZUBTUMXOONX-KAPZOZIZSA-N
MW535.73 g/mol
LogP3.38
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 117071989) has the molecular formula C29H49N3O6 and a molecular weight of 535.73 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID117071989
Molecular FormulaC29H49N3O6
Molecular Weight535.73 g/mol
Exact Mass535.36
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO
InChIInChI=1S/C29H49N3O6/c1-18(2)13-23(26(34)21(7)16-33)30-27(35)24(14-19(3)4)31-28(36)25(15-20(5)6)32-29(37)38-17-22-11-9-8-10-12-22/h8-12,18-21,23-26,33-34H,13-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23+,24+,25+,26+/m1/s1
InChIKeyBQCZUBTUMXOONX-KAPZOZIZSA-N
XLogP3.38
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 117071989) is benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CO.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BQCZUBTUMXOONX-KAPZOZIZSA-N. The full InChI is InChI=1S/C29H49N3O6/c1-18(2)13-23(26(34)21(7)16-33)30-27(35)24(14-19(3)4)31-28(36)25(15-20(5)6)32-29(37)38-17-22-11-9-8-10-12-22/h8-12,18-21,23-26,33-34H,13-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23+,24+,25+,26+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 3.38, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 117071989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).