[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate

C56H68N10O13S — CID 178117999

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate (PubChem CID 178117999) has the molecular formula C56H68N10O13S and a molecular weight of 1121.28 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate
• PubChem CID: 178117999
• Molecular Formula: C56H68N10O13S
• Molecular Weight: 1121.28 g/mol
• Exact Mass: 1120.47
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate
• SMILES: CC[C@H]1C(=O)CCc2c1cc1n(c2=S)Cc2c-1nc1cc3c(cc1c2CNC(=O)COCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)OCCO3
• InChI: InChI=1S/C56H68N10O13S/c1-4-34-36-23-42-51-39(27-66(42)54(80)35(36)15-16-43(34)67)38(37-24-44-45(25-41(37)62-51)78-22-21-77-44)26-59-47(69)29-76-30-60-56(75)79-28-32-11-13-33(14-12-32)61-52(72)40(9-8-19-58-55(57)74)63-53(73)50(31(2)3)64-46(68)10-6-5-7-20-65-48(70)17-18-49(65)71/h11-14,23-25,31,34,40,50H,4-10,15-22,26-30H2,1-3H3,(H,59,69)(H,60,75)(H,61,72)(H,63,73)(H,64,68)(H3,57,58,74)/t34-,40+,50+/m1/s1
• InChIKey: NNNTUSYBEJHFFA-GNOUEOJZSA-N
• XLogP: 4.81
• TPSA: 309.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.28
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate (CID 178117999) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate is CC[C@H]1C(=O)CCc2c1cc1n(c2=S)Cc2c-1nc1cc3c(cc1c2CNC(=O)COCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1)OCCO3.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate?

The InChIKey is NNNTUSYBEJHFFA-GNOUEOJZSA-N. The full InChI is InChI=1S/C56H68N10O13S/c1-4-34-36-23-42-51-39(27-66(42)54(80)35(36)15-16-43(34)67)38(37-24-44-45(25-41(37)62-51)78-22-21-77-44)26-59-47(69)29-76-30-60-56(75)79-28-32-11-13-33(14-12-32)61-52(72)40(9-8-19-58-55(57)74)63-53(73)50(31(2)3)64-46(68)10-6-5-7-20-65-48(70)17-18-49(65)71/h11-14,23-25,31,34,40,50H,4-10,15-22,26-30H2,1-3H3,(H,59,69)(H,60,75)(H,61,72)(H,63,73)(H,64,68)(H3,57,58,74)/t34-,40+,50+/m1/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate has a molecular weight of 1121.28 g/mol, XLogP of 4.81, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[2-[[(18R)-18-ethyl-19-oxo-23-sulfanylidene-6,9-dioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaen-2-yl]methylamino]-2-oxoethoxy]methyl]carbamate is sourced from PubChem (CID 178117999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).