tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate

C25H49N3O6 — CID 88682044

IUPACtert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](CO)C(C)CC
InChIInChI=1S/C25H49N3O6/c1-9-11-12-18(28-24(33)34-25(6,7)8)23(32)27-19(13-16(3)4)21(30)14-22(31)26-20(15-29)17(5)10-2/h16-21,29-30H,9-15H2,1-8H3,(H,26,31)(H,27,32)(H,28,33)/t17?,18-,19?,20+,21?/m0/s1
InChIKeyIVYIWNPFXYKIIU-FTTSTGDASA-N
MW487.68 g/mol
LogP2.88
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 88682044) has the molecular formula C25H49N3O6 and a molecular weight of 487.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID88682044
Molecular FormulaC25H49N3O6
Molecular Weight487.68 g/mol
Exact Mass487.36
IUPAC Nametert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](CO)C(C)CC
InChIInChI=1S/C25H49N3O6/c1-9-11-12-18(28-24(33)34-25(6,7)8)23(32)27-19(13-16(3)4)21(30)14-22(31)26-20(15-29)17(5)10-2/h16-21,29-30H,9-15H2,1-8H3,(H,26,31)(H,27,32)(H,28,33)/t17?,18-,19?,20+,21?/m0/s1
InChIKeyIVYIWNPFXYKIIU-FTTSTGDASA-N
XLogP2.88
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[1-(ethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 88683023
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70427943
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
(3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride
CID 70460039
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
CID 71456200
ethyl (3R,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
CID 10324697
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-1-[[(2S)-1-[[4-amino-1-[[(2R)-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10033149
(3S,4S)-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459771
tert-butyl N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]carbamate
CID 57126060
tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate
CID 18610403

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate (CID 88682044) is tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate is CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@H](CO)C(C)CC.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is IVYIWNPFXYKIIU-FTTSTGDASA-N. The full InChI is InChI=1S/C25H49N3O6/c1-9-11-12-18(28-24(33)34-25(6,7)8)23(32)27-19(13-16(3)4)21(30)14-22(31)26-20(15-29)17(5)10-2/h16-21,29-30H,9-15H2,1-8H3,(H,26,31)(H,27,32)(H,28,33)/t17?,18-,19?,20+,21?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 487.68 g/mol, XLogP of 2.88, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 88682044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).