benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate

C44H52Cl2N18O8 — CID 90687686

IUPACbenzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate
SMILESNc1nc(N)c(C(=O)N/C(=N/C2CCN(C(=O)NCC=CCNC(=O)N3CCC(/N=C(\NC(=O)OCc4ccccc4)NC(=O)c4nc(Cl)c(N)nc4N)CC3)CC2)NC(=O)OCc2ccccc2)nc1Cl
InChIInChI=1S/C44H52Cl2N18O8/c45-31-35(49)57-33(47)29(55-31)37(65)59-39(61-43(69)71-23-25-9-3-1-4-10-25)53-27-13-19-63(20-14-27)41(67)51-17-7-8-18-52-42(68)64-21-15-28(16-22-64)54-40(62-44(70)72-24-26-11-5-2-6-12-26)60-38(66)30-34(48)58-36(50)32(46)56-30/h1-12,27-28H,13-24H2,(H,51,67)(H,52,68)(H4,47,49,57)(H4,48,50,58)(H2,53,59,61,65,69)(H2,54,60,62,66,70)
InChIKeyZRTNNTZMSKPMAQ-UHFFFAOYSA-N
MW1031.92 g/mol
LogP2.53
Rot. Bonds12

About benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate

benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate (PubChem CID 90687686) has the molecular formula C44H52Cl2N18O8 and a molecular weight of 1031.92 g/mol. Its IUPAC name is benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate
PubChem CID90687686
Molecular FormulaC44H52Cl2N18O8
Molecular Weight1031.92 g/mol
Exact Mass1030.36
IUPAC Namebenzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate
SMILESNc1nc(N)c(C(=O)N/C(=N/C2CCN(C(=O)NCC=CCNC(=O)N3CCC(/N=C(\NC(=O)OCc4ccccc4)NC(=O)c4nc(Cl)c(N)nc4N)CC3)CC2)NC(=O)OCc2ccccc2)nc1Cl
InChIInChI=1S/C44H52Cl2N18O8/c45-31-35(49)57-33(47)29(55-31)37(65)59-39(61-43(69)71-23-25-9-3-1-4-10-25)53-27-13-19-63(20-14-27)41(67)51-17-7-8-18-52-42(68)64-21-15-28(16-22-64)54-40(62-44(70)72-24-26-11-5-2-6-12-26)60-38(66)30-34(48)58-36(50)32(46)56-30/h1-12,27-28H,13-24H2,(H,51,67)(H,52,68)(H4,47,49,57)(H4,48,50,58)(H2,53,59,61,65,69)(H2,54,60,62,66,70)
InChIKeyZRTNNTZMSKPMAQ-UHFFFAOYSA-N
XLogP2.53
TPSA379.90 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.92
LogP ≤ 52.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate (CID 90687686) is benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate is Nc1nc(N)c(C(=O)N/C(=N/C2CCN(C(=O)NCC=CCNC(=O)N3CCC(/N=C(\NC(=O)OCc4ccccc4)NC(=O)c4nc(Cl)c(N)nc4N)CC3)CC2)NC(=O)OCc2ccccc2)nc1Cl.
What is the InChIKey of benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate?
The InChIKey is ZRTNNTZMSKPMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52Cl2N18O8/c45-31-35(49)57-33(47)29(55-31)37(65)59-39(61-43(69)71-23-25-9-3-1-4-10-25)53-27-13-19-63(20-14-27)41(67)51-17-7-8-18-52-42(68)64-21-15-28(16-22-64)54-40(62-44(70)72-24-26-11-5-2-6-12-26)60-38(66)30-34(48)58-36(50)32(46)56-30/h1-12,27-28H,13-24H2,(H,51,67)(H,52,68)(H4,47,49,57)(H4,48,50,58)(H2,53,59,61,65,69)(H2,54,60,62,66,70).
What are the key properties of benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate?
benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate has a molecular weight of 1031.92 g/mol, XLogP of 2.53, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[1-[4-[[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]piperidine-1-carbonyl]amino]but-2-enylcarbamoyl]piperidin-4-yl]carbamimidoyl]carbamate is sourced from PubChem (CID 90687686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).