tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate

C23H36N4O5 — CID 153350095

IUPACtert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
SMILESCC(C)=C(N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C23H36N4O5/c1-15(2)19(24)21(30)27-18(8-6-7-13-25-22(31)32-23(3,4)5)20(29)26-17-11-9-16(14-28)10-12-17/h9-12,18,28H,6-8,13-14,24H2,1-5H3,(H,25,31)(H,26,29)(H,27,30)/t18-/m0/s1
InChIKeyHSMKHZYBPFUMPU-SFHVURJKSA-N
MW448.56 g/mol
LogP2.55
Rot. Bonds10

About tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate (PubChem CID 153350095) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
PubChem CID153350095
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Nametert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
SMILESCC(C)=C(N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C23H36N4O5/c1-15(2)19(24)21(30)27-18(8-6-7-13-25-22(31)32-23(3,4)5)20(29)26-17-11-9-16(14-28)10-12-17/h9-12,18,28H,6-8,13-14,24H2,1-5H3,(H,25,31)(H,26,29)(H,27,30)/t18-/m0/s1
InChIKeyHSMKHZYBPFUMPU-SFHVURJKSA-N
XLogP2.55
TPSA142.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
CID 101498622
tert-butyl 3-[[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-[4-(hydroxymethyl)anilino]-4-oxobutanoate
CID 135353012
acetic acid;tert-butyl N-[(2S)-6-amino-1-(4-ethylanilino)-1-oxohexan-2-yl]carbamate
CID 158633457
tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate
CID 167485737
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid
CID 10309942
2-[4-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]acetic acid;hydrochloride
CID 10309941
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate (CID 153350095) is tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate is CC(C)=C(N)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate?
The InChIKey is HSMKHZYBPFUMPU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-15(2)19(24)21(30)27-18(8-6-7-13-25-22(31)32-23(3,4)5)20(29)26-17-11-9-16(14-28)10-12-17/h9-12,18,28H,6-8,13-14,24H2,1-5H3,(H,25,31)(H,26,29)(H,27,30)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate has a molecular weight of 448.56 g/mol, XLogP of 2.55, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[(2-amino-3-methylbut-2-enoyl)amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate is sourced from PubChem (CID 153350095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).