benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate

C48H56N10O10 — CID 59146558

IUPACbenzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate
SMILESO=C(NCCCNc1nc(C(=O)NCCNC(=O)OCc2ccccc2)c(NCCCNC(=O)OCc2ccccc2)nc1C(=O)NCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C48H56N10O10/c59-43(51-27-29-55-47(63)67-33-37-19-9-3-10-20-37)39-41(49-23-13-25-53-45(61)65-31-35-15-5-1-6-16-35)57-40(44(60)52-28-30-56-48(64)68-34-38-21-11-4-12-22-38)42(58-39)50-24-14-26-54-46(62)66-32-36-17-7-2-8-18-36/h1-12,15-22H,13-14,23-34H2,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)
InChIKeyCUQVRVOTLMJMAX-UHFFFAOYSA-N
MW933.04 g/mol
LogP5.25
Rot. Bonds26

About benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate

benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate (PubChem CID 59146558) has the molecular formula C48H56N10O10 and a molecular weight of 933.04 g/mol. Its IUPAC name is benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate
PubChem CID59146558
Molecular FormulaC48H56N10O10
Molecular Weight933.04 g/mol
Exact Mass932.42
IUPAC Namebenzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate
SMILESO=C(NCCCNc1nc(C(=O)NCCNC(=O)OCc2ccccc2)c(NCCCNC(=O)OCc2ccccc2)nc1C(=O)NCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C48H56N10O10/c59-43(51-27-29-55-47(63)67-33-37-19-9-3-10-20-37)39-41(49-23-13-25-53-45(61)65-31-35-15-5-1-6-16-35)57-40(44(60)52-28-30-56-48(64)68-34-38-21-11-4-12-22-38)42(58-39)50-24-14-26-54-46(62)66-32-36-17-7-2-8-18-36/h1-12,15-22H,13-14,23-34H2,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)
InChIKeyCUQVRVOTLMJMAX-UHFFFAOYSA-N
XLogP5.25
TPSA261.36 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500933.04
LogP ≤ 55.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate?
The IUPAC name of benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate (CID 59146558) is benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate is O=C(NCCCNc1nc(C(=O)NCCNC(=O)OCc2ccccc2)c(NCCCNC(=O)OCc2ccccc2)nc1C(=O)NCCNC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate?
The InChIKey is CUQVRVOTLMJMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N10O10/c59-43(51-27-29-55-47(63)67-33-37-19-9-3-10-20-37)39-41(49-23-13-25-53-45(61)65-31-35-15-5-1-6-16-35)57-40(44(60)52-28-30-56-48(64)68-34-38-21-11-4-12-22-38)42(58-39)50-24-14-26-54-46(62)66-32-36-17-7-2-8-18-36/h1-12,15-22H,13-14,23-34H2,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64).
What are the key properties of benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate?
benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate has a molecular weight of 933.04 g/mol, XLogP of 5.25, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[3,6-bis[2-(phenylmethoxycarbonylamino)ethylcarbamoyl]-5-[3-(phenylmethoxycarbonylamino)propylamino]pyrazin-2-yl]amino]propyl]carbamate is sourced from PubChem (CID 59146558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).