1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

C46H56N4O10 — CID 137396310

IUPAC1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESC=C(C)CC(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)COCC(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OC(C)COC)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H56N4O10/c1-30(2)24-31(3)57-43(51)47-39-16-8-35(9-17-39)25-37-12-20-41(21-13-37)49-45(53)59-33(5)28-56-29-34(6)60-46(54)50-42-22-14-38(15-23-42)26-36-10-18-40(19-11-36)48-44(52)58-32(4)27-55-7/h8-23,31-34H,1,24-29H2,2-7H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)
InChIKeyHQQRMCAZAQAENU-UHFFFAOYSA-N
MW824.97 g/mol
LogP9.95
Rot. Bonds20

About 1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (PubChem CID 137396310) has the molecular formula C46H56N4O10 and a molecular weight of 824.97 g/mol. Its IUPAC name is 1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
PubChem CID137396310
Molecular FormulaC46H56N4O10
Molecular Weight824.97 g/mol
Exact Mass824.40
IUPAC Name1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESC=C(C)CC(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)COCC(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OC(C)COC)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H56N4O10/c1-30(2)24-31(3)57-43(51)47-39-16-8-35(9-17-39)25-37-12-20-41(21-13-37)49-45(53)59-33(5)28-56-29-34(6)60-46(54)50-42-22-14-38(15-23-42)26-36-10-18-40(19-11-36)48-44(52)58-32(4)27-55-7/h8-23,31-34H,1,24-29H2,2-7H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54)
InChIKeyHQQRMCAZAQAENU-UHFFFAOYSA-N
XLogP9.95
TPSA171.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.97
LogP ≤ 59.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The IUPAC name of 1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (CID 137396310) is 1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate is C=C(C)CC(C)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)COCC(C)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OC(C)COC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The InChIKey is HQQRMCAZAQAENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N4O10/c1-30(2)24-31(3)57-43(51)47-39-16-8-35(9-17-39)25-37-12-20-41(21-13-37)49-45(53)59-33(5)28-56-29-34(6)60-46(54)50-42-22-14-38(15-23-42)26-36-10-18-40(19-11-36)48-44(52)58-32(4)27-55-7/h8-23,31-34H,1,24-29H2,2-7H3,(H,47,51)(H,48,52)(H,49,53)(H,50,54).
What are the key properties of 1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate has a molecular weight of 824.97 g/mol, XLogP of 9.95, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[[4-(4-methylpent-4-en-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yl N-[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 137396310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).