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

C30H44ClN11O6 — CID 91603947

IUPACtert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(CCC(=O)Nc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H44ClN11O6/c1-29(2,3)47-27(45)41-26(35)42(28(46)48-30(4,5)6)16-14-19(43)37-18-12-10-17(11-13-18)9-7-8-15-36-25(34)40-24(44)20-22(32)39-23(33)21(31)38-20/h10-13H,7-9,14-16H2,1-6H3,(H,37,43)(H4,32,33,39)(H2,35,41,45)(H3,34,36,40,44)
InChIKeyTWIRNFBTCRHMGF-UHFFFAOYSA-N
MW690.21 g/mol
LogP3.18
Rot. Bonds10

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

tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 91603947) has the molecular formula C30H44ClN11O6 and a molecular weight of 690.21 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID91603947
Molecular FormulaC30H44ClN11O6
Molecular Weight690.21 g/mol
Exact Mass689.32
IUPAC Nametert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N(CCC(=O)Nc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H44ClN11O6/c1-29(2,3)47-27(45)41-26(35)42(28(46)48-30(4,5)6)16-14-19(43)37-18-12-10-17(11-13-18)9-7-8-15-36-25(34)40-24(44)20-22(32)39-23(33)21(31)38-20/h10-13H,7-9,14-16H2,1-6H3,(H,37,43)(H4,32,33,39)(H2,35,41,45)(H3,34,36,40,44)
InChIKeyTWIRNFBTCRHMGF-UHFFFAOYSA-N
XLogP3.18
TPSA268.62 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.21
LogP ≤ 53.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[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-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 91603947) is tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N=C(N)N(CCC(=O)Nc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is TWIRNFBTCRHMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44ClN11O6/c1-29(2,3)47-27(45)41-26(35)42(28(46)48-30(4,5)6)16-14-19(43)37-18-12-10-17(11-13-18)9-7-8-15-36-25(34)40-24(44)20-22(32)39-23(33)21(31)38-20/h10-13H,7-9,14-16H2,1-6H3,(H,37,43)(H4,32,33,39)(H2,35,41,45)(H3,34,36,40,44).
What are the key properties of tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 690.21 g/mol, XLogP of 3.18, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 91603947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).