tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C29H50ClN11O5 — CID 11354362

IUPACtert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H50ClN11O5/c1-28(2,3)45-26(43)39-25(40-27(44)46-29(4,5)6)35-14-9-15-41-16-11-18(12-17-41)10-7-8-13-34-24(33)38-23(42)19-21(31)37-22(32)20(30)36-19/h18H,7-17H2,1-6H3,(H4,31,32,37)(H3,33,34,38,42)(H2,35,39,40,43,44)
InChIKeyVWBCLNIDMWRUDA-UHFFFAOYSA-N
MW668.24 g/mol
LogP3.02
Rot. Bonds10

About tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 11354362) has the molecular formula C29H50ClN11O5 and a molecular weight of 668.24 g/mol. Its IUPAC name is tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID11354362
Molecular FormulaC29H50ClN11O5
Molecular Weight668.24 g/mol
Exact Mass667.37
IUPAC Nametert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H50ClN11O5/c1-28(2,3)45-26(43)39-25(40-27(44)46-29(4,5)6)35-14-9-15-41-16-11-18(12-17-41)10-7-8-13-34-24(33)38-23(42)19-21(31)37-22(32)20(30)36-19/h18H,7-17H2,1-6H3,(H4,31,32,37)(H3,33,34,38,42)(H2,35,39,40,43,44)
InChIKeyVWBCLNIDMWRUDA-UHFFFAOYSA-N
XLogP3.02
TPSA237.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.24
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

Analyze tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 11354362) is tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCCCN1CCC(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is VWBCLNIDMWRUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50ClN11O5/c1-28(2,3)45-26(43)39-25(40-27(44)46-29(4,5)6)35-14-9-15-41-16-11-18(12-17-41)10-7-8-13-34-24(33)38-23(42)19-21(31)37-22(32)20(30)36-19/h18H,7-17H2,1-6H3,(H4,31,32,37)(H3,33,34,38,42)(H2,35,39,40,43,44).
What are the key properties of tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 668.24 g/mol, XLogP of 3.02, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]piperidin-1-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 11354362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).