tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate

C21H39N3O6 — CID 140538699

IUPACtert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C21H39N3O6/c1-13(2)11-16(14(3)25)24(9)17(26)12-23(8)19(27)18(15(4)29-10)22-20(28)30-21(5,6)7/h13,15-16,18H,11-12H2,1-10H3,(H,22,28)/t15-,16+,18+/m1/s1
InChIKeyKRFJZNCRSRJCHX-RYRKJORJSA-N
MW429.56 g/mol
LogP1.84
Rot. Bonds10

About tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 140538699) has the molecular formula C21H39N3O6 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID140538699
Molecular FormulaC21H39N3O6
Molecular Weight429.56 g/mol
Exact Mass429.28
IUPAC Nametert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate
SMILESCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(C)=O
InChIInChI=1S/C21H39N3O6/c1-13(2)11-16(14(3)25)24(9)17(26)12-23(8)19(27)18(15(4)29-10)22-20(28)30-21(5,6)7/h13,15-16,18H,11-12H2,1-10H3,(H,22,28)/t15-,16+,18+/m1/s1
InChIKeyKRFJZNCRSRJCHX-RYRKJORJSA-N
XLogP1.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-methyl-2-(methylamino)-N-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]butanamide
CID 90163810
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
tert-butyl N-[(2R)-1-[[2-(ethylamino)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]carbamate
CID 47452025
(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoic acid
CID 87180781
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 23726749
methyl 2-[[(2S,3R)-3-hydroxy-2-[[(E,2S,3R,4R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoyl]-methylamino]acetate
CID 140556722
tert-butyl N-[(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]carbamate
CID 130272618
methyl N-[(2S,3S)-2-methoxy-4-oxopentan-3-yl]carbamate
CID 87502135
tert-butyl N-(1-hydroxy-2-methoxypropyl)carbamate
CID 87884669
tert-butyl N-[(2S)-2-[methoxy(methyl)amino]-4-methylpentanoyl]carbamate
CID 54094501
prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 162704000
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate (CID 140538699) is tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate is CO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(C)=O.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is KRFJZNCRSRJCHX-RYRKJORJSA-N. The full InChI is InChI=1S/C21H39N3O6/c1-13(2)11-16(14(3)25)24(9)17(26)12-23(8)19(27)18(15(4)29-10)22-20(28)30-21(5,6)7/h13,15-16,18H,11-12H2,1-10H3,(H,22,28)/t15-,16+,18+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 429.56 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-methoxy-1-[methyl-[2-[methyl-[(3S)-5-methyl-2-oxohexan-3-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140538699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).