tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate

C28H50N4O8 — CID 11846136

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](COCC=C)[C@@H](O)C[C@@H](C)C(=O)NCCCC
InChIInChI=1S/C28H50N4O8/c1-9-12-13-29-24(34)19(4)16-23(33)21(17-38-14-10-2)31-25(35)20(5)30-26(36)22(18-39-15-11-3)32-27(37)40-28(6,7)8/h10-11,19-23,33H,2-3,9,12-18H2,1,4-8H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t19-,20+,21+,22+,23+/m1/s1
InChIKeyFAZXTNFZGSEMKG-QCBQRGATSA-N
MW570.73 g/mol
LogP1.58
Rot. Bonds20

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate (PubChem CID 11846136) has the molecular formula C28H50N4O8 and a molecular weight of 570.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate
PubChem CID11846136
Molecular FormulaC28H50N4O8
Molecular Weight570.73 g/mol
Exact Mass570.36
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate
SMILESC=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](COCC=C)[C@@H](O)C[C@@H](C)C(=O)NCCCC
InChIInChI=1S/C28H50N4O8/c1-9-12-13-29-24(34)19(4)16-23(33)21(17-38-14-10-2)31-25(35)20(5)30-26(36)22(18-39-15-11-3)32-27(37)40-28(6,7)8/h10-11,19-23,33H,2-3,9,12-18H2,1,4-8H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t19-,20+,21+,22+,23+/m1/s1
InChIKeyFAZXTNFZGSEMKG-QCBQRGATSA-N
XLogP1.58
TPSA164.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2R,3S,5R)-1-benzylsulfanyl-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 11846303
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl 6-[3-[6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
CID 69144566
tert-butyl 6-[3-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]phenoxy]hexanoate
CID 11505612
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 142658400
tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 87458449
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
methyl (2S)-2-[[(2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-prop-2-enoxyhexanoyl]amino]hex-5-enoate
CID 159429631

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate (CID 11846136) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate is C=CCOC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](COCC=C)[C@@H](O)C[C@@H](C)C(=O)NCCCC.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate?
The InChIKey is FAZXTNFZGSEMKG-QCBQRGATSA-N. The full InChI is InChI=1S/C28H50N4O8/c1-9-12-13-29-24(34)19(4)16-23(33)21(17-38-14-10-2)31-25(35)20(5)30-26(36)22(18-39-15-11-3)32-27(37)40-28(6,7)8/h10-11,19-23,33H,2-3,9,12-18H2,1,4-8H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t19-,20+,21+,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate has a molecular weight of 570.73 g/mol, XLogP of 1.58, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-prop-2-enoxyhexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-prop-2-enoxypropan-2-yl]carbamate is sourced from PubChem (CID 11846136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).