[N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C39H53N7O9 — CID 175769529

IUPAC[N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILESCN(CCc1ccc(NC(=O)c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2)cc1)C(=NC(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C39H53N7O9/c1-37(2,3)53-34(50)42-31(41-33(48)49)45(10)22-19-25-11-17-29(18-12-25)40-30(47)28-15-13-26(14-16-28)27-20-23-46(24-21-27)32(43-35(51)54-38(4,5)6)44-36(52)55-39(7,8)9/h11-18,20H,19,21-24H2,1-10H3,(H,40,47)(H,48,49)(H,41,42,50)(H,43,44,51,52)
InChIKeyYGTFGQIKSPHRGF-UHFFFAOYSA-N
MW763.89 g/mol
LogP6.88
Rot. Bonds6

About [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 175769529) has the molecular formula C39H53N7O9 and a molecular weight of 763.89 g/mol. Its IUPAC name is [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
PubChem CID175769529
Molecular FormulaC39H53N7O9
Molecular Weight763.89 g/mol
Exact Mass763.39
IUPAC Name[N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILESCN(CCc1ccc(NC(=O)c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2)cc1)C(=NC(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C39H53N7O9/c1-37(2,3)53-34(50)42-31(41-33(48)49)45(10)22-19-25-11-17-29(18-12-25)40-30(47)28-15-13-26(14-16-28)27-20-23-46(24-21-27)32(43-35(51)54-38(4,5)6)44-36(52)55-39(7,8)9/h11-18,20H,19,21-24H2,1-10H3,(H,40,47)(H,48,49)(H,41,42,50)(H,43,44,51,52)
InChIKeyYGTFGQIKSPHRGF-UHFFFAOYSA-N
XLogP6.88
TPSA200.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.89
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid with MolForge

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Related Compounds

tert-butyl (NZ)-N-[[4-[4-[[4-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165119071
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[4-[4-[[4-[2-[(N,N,N'-trimethylcarbamimidoyl)amino]ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]methylidene]carbamate
CID 167189321
tert-butyl (NZ)-N-[[4-[4-[[4-[2-(dimethylamino)ethyl]phenyl]carbamoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118130
tert-butyl N-[[4-[4-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843324
tert-butyl N-[[4-[6-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174034002
tert-butyl (NZ)-N-[[4-[5-[[4-[1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118898
tert-butyl N-[[4-[5-[[4-[[4-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]carbamoyl]benzoyl]amino]pyrazin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 175843353
tert-butyl (NZ)-N-[[4-[4-[[4-[[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]carbamoyl]bicyclo[2.2.2]octane-1-carbonyl]amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 166477143
tert-butyl (NE)-N-[[4-[4-[[4-(diaminomethylideneamino)phenyl]carbamoyl]-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165118265
tert-butyl N-[[4-(4-amino-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 174023690
tert-butyl N-[[4-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-methoxyphenyl]carbamoyl]-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 165119181
tert-butyl (NZ)-N-[[4-[4-[4-benzyl-5-[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 170665251

Frequently Asked Questions

What is the IUPAC name of [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The IUPAC name of [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 175769529) is [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CN(CCc1ccc(NC(=O)c2ccc(C3=CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC3)cc2)cc1)C(=NC(=O)OC(C)(C)C)NC(=O)O.
What is the InChIKey of [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The InChIKey is YGTFGQIKSPHRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N7O9/c1-37(2,3)53-34(50)42-31(41-33(48)49)45(10)22-19-25-11-17-29(18-12-25)40-30(47)28-15-13-26(14-16-28)27-20-23-46(24-21-27)32(43-35(51)54-38(4,5)6)44-36(52)55-39(7,8)9/h11-18,20H,19,21-24H2,1-10H3,(H,40,47)(H,48,49)(H,41,42,50)(H,43,44,51,52).
What are the key properties of [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
[N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 763.89 g/mol, XLogP of 6.88, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-[4-[[4-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]amino]phenyl]ethyl]-N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 175769529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).