[3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate

C47H65Cl2N17O5 — CID 90338422

IUPAC[3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate
SMILESCCCC(CCOC(=O)NCCCCNC(=O)N1CCC(CCc2ccccc2)(C/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)(CCc1ccccc1)C/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C47H65Cl2N17O5/c1-2-17-46(18-15-30-11-5-3-6-12-30,28-58-42(54)64-40(67)32-36(50)62-38(52)34(48)60-32)22-27-71-45(70)57-24-10-9-23-56-44(69)66-25-20-47(21-26-66,19-16-31-13-7-4-8-14-31)29-59-43(55)65-41(68)33-37(51)63-39(53)35(49)61-33/h3-8,11-14H,2,9-10,15-29H2,1H3,(H,56,69)(H,57,70)(H4,50,52,62)(H4,51,53,63)(H3,54,58,64,67)(H3,55,59,65,68)
InChIKeyLVWMIKJBCQMQLL-UHFFFAOYSA-N
MW1019.06 g/mol
LogP4.43
Rot. Bonds22

About [3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate

[3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate (PubChem CID 90338422) has the molecular formula C47H65Cl2N17O5 and a molecular weight of 1019.06 g/mol. Its IUPAC name is [3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate.

Molecular Properties

Compound Name[3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate
PubChem CID90338422
Molecular FormulaC47H65Cl2N17O5
Molecular Weight1019.06 g/mol
Exact Mass1017.47
IUPAC Name[3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate
SMILESCCCC(CCOC(=O)NCCCCNC(=O)N1CCC(CCc2ccccc2)(C/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)(CCc1ccccc1)C/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C47H65Cl2N17O5/c1-2-17-46(18-15-30-11-5-3-6-12-30,28-58-42(54)64-40(67)32-36(50)62-38(52)34(48)60-32)22-27-71-45(70)57-24-10-9-23-56-44(69)66-25-20-47(21-26-66,19-16-31-13-7-4-8-14-31)29-59-43(55)65-41(68)33-37(51)63-39(53)35(49)61-33/h3-8,11-14H,2,9-10,15-29H2,1H3,(H,56,69)(H,57,70)(H4,50,52,62)(H4,51,53,63)(H3,54,58,64,67)(H3,55,59,65,68)
InChIKeyLVWMIKJBCQMQLL-UHFFFAOYSA-N
XLogP4.43
TPSA361.27 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.06
LogP ≤ 54.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

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 [3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate?
The IUPAC name of [3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate (CID 90338422) is [3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate.
What is the SMILES notation for [3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate?
The canonical SMILES for [3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate is CCCC(CCOC(=O)NCCCCNC(=O)N1CCC(CCc2ccccc2)(C/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)(CCc1ccccc1)C/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of [3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate?
The InChIKey is LVWMIKJBCQMQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65Cl2N17O5/c1-2-17-46(18-15-30-11-5-3-6-12-30,28-58-42(54)64-40(67)32-36(50)62-38(52)34(48)60-32)22-27-71-45(70)57-24-10-9-23-56-44(69)66-25-20-47(21-26-66,19-16-31-13-7-4-8-14-31)29-59-43(55)65-41(68)33-37(51)63-39(53)35(49)61-33/h3-8,11-14H,2,9-10,15-29H2,1H3,(H,56,69)(H,57,70)(H4,50,52,62)(H4,51,53,63)(H3,54,58,64,67)(H3,55,59,65,68).
What are the key properties of [3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate?
[3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate has a molecular weight of 1019.06 g/mol, XLogP of 4.43, 22 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-3-(2-phenylethyl)hexyl] N-[4-[[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carbonyl]amino]butyl]carbamate is sourced from PubChem (CID 90338422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).