[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane

C52H65N9O12S — CID 178117994

About [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane

[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane (PubChem CID 178117994) has the molecular formula C52H65N9O12S and a molecular weight of 1040.21 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane
• PubChem CID: 178117994
• Molecular Formula: C52H65N9O12S
• Molecular Weight: 1040.21 g/mol
• Exact Mass: 1039.45
• IUPAC Name: [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane
• SMILES: CCC.CCC1C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC)cc1)OCO3.O=CCNC(=O)CCCCCN1C(=O)CCC1=O
• InChI: InChI=1S/C37H39N7O8S.C12H18N2O4.C3H8/c1-3-21-22-11-29-32-25(15-44(29)34(53)26(22)17-49-35(21)46)24(23-12-30-31(52-18-51-30)13-28(23)43-32)14-41-37(48)50-16-19-6-8-20(9-7-19)42-33(45)27(39-2)5-4-10-40-36(38)47;15-9-7-13-10(16)4-2-1-3-8-14-11(17)5-6-12(14)18;1-3-2/h6-9,11-13,21,27,39H,3-5,10,14-18H2,1-2H3,(H,41,48)(H,42,45)(H3,38,40,47);9H,1-8H2,(H,13,16);3H2,1-2H3
• InChIKey: WXEGMYTUVPSJLT-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 280.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1040.21
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane?

The IUPAC name of [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane (CID 178117994) is [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane is CCC.CCC1C(=O)OCc2c1cc1n(c2=S)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC)cc1)OCO3.O=CCNC(=O)CCCCCN1C(=O)CCC1=O.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane?

The InChIKey is WXEGMYTUVPSJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O8S.C12H18N2O4.C3H8/c1-3-21-22-11-29-32-25(15-44(29)34(53)26(22)17-49-35(21)46)24(23-12-30-31(52-18-51-30)13-28(23)43-32)14-41-37(48)50-16-19-6-8-20(9-7-19)42-33(45)27(39-2)5-4-10-40-36(38)47;15-9-7-13-10(16)4-2-1-3-8-14-11(17)5-6-12(14)18;1-3-2/h6-9,11-13,21,27,39H,3-5,10,14-18H2,1-2H3,(H,41,48)(H,42,45)(H3,38,40,47);9H,1-8H2,(H,13,16);3H2,1-2H3.

What are the key properties of [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane?

[4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane has a molecular weight of 1040.21 g/mol, XLogP of 5.90, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-[(5-ethyl-6-oxo-10-sulfanylidene-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl)methyl]carbamate;6-(2,5-dioxopyrrolidin-1-yl)-N-(2-oxoethyl)hexanamide;propane is sourced from PubChem (CID 178117994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).