tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C18H35N5O5 — CID 137473008

IUPACtert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCNC(=O)[C@@H](N)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H35N5O5/c1-17(2,3)27-15(25)22-14(23-16(26)28-18(4,5)6)21-11-9-8-10-12(19)13(24)20-7/h12H,8-11,19H2,1-7H3,(H,20,24)(H2,21,22,23,25,26)/t12-/m0/s1
InChIKeyYAOPPAJQGPUMPD-LBPRGKRZSA-N
MW401.51 g/mol
LogP1.64
Rot. Bonds6

About tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 137473008) has the molecular formula C18H35N5O5 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID137473008
Molecular FormulaC18H35N5O5
Molecular Weight401.51 g/mol
Exact Mass401.26
IUPAC Nametert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCNC(=O)[C@@H](N)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H35N5O5/c1-17(2,3)27-15(25)22-14(23-16(26)28-18(4,5)6)21-11-9-8-10-12(19)13(24)20-7/h12H,8-11,19H2,1-7H3,(H,20,24)(H2,21,22,23,25,26)/t12-/m0/s1
InChIKeyYAOPPAJQGPUMPD-LBPRGKRZSA-N
XLogP1.64
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 137473008) is tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CNC(=O)[C@@H](N)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is YAOPPAJQGPUMPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H35N5O5/c1-17(2,3)27-15(25)22-14(23-16(26)28-18(4,5)6)21-11-9-8-10-12(19)13(24)20-7/h12H,8-11,19H2,1-7H3,(H,20,24)(H2,21,22,23,25,26)/t12-/m0/s1.
What are the key properties of tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[(5S)-5-amino-6-(methylamino)-6-oxohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 137473008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).