[(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate

C51H60N8O12 — CID 176856026

About [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate

[(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate (PubChem CID 176856026) has the molecular formula C51H60N8O12 and a molecular weight of 977.08 g/mol. Its IUPAC name is [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate.

Molecular Properties

• Compound Name: [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate
• PubChem CID: 176856026
• Molecular Formula: C51H60N8O12
• Molecular Weight: 977.08 g/mol
• Exact Mass: 976.43
• IUPAC Name: [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate
• SMILES: CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CCC(=O)C(C)C)C(C)C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCC1)OCO3
• InChI: InChI=1S/C51H60N8O12/c1-6-51(34-20-37-44-32(22-59(37)47(64)33(34)24-67-48(51)65)42(29-9-7-10-29)31-19-39-40(70-25-69-39)21-36(31)56-44)71-50(66)68-23-28-12-14-30(15-13-28)55-45(62)35(11-8-18-54-49(52)53)57-46(63)43(27(4)5)58-41(61)17-16-38(60)26(2)3/h12-15,19-21,26-27,29,35,43H,6-11,16-18,22-25H2,1-5H3,(H,55,62)(H,57,63)(H,58,61)(H4,52,53,54)/t35-,43-,51-/m0/s1
• InChIKey: WFFFEDCXYOBIEX-JUSWTABISA-N
• XLogP: 5.06
• TPSA: 283.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.08
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate?

The IUPAC name of [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate (CID 176856026) is [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate.

What is the SMILES notation for [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate?

The canonical SMILES for [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate is CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CCC(=O)C(C)C)C(C)C)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCC1)OCO3.

What is the InChIKey of [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate?

The InChIKey is WFFFEDCXYOBIEX-JUSWTABISA-N. The full InChI is InChI=1S/C51H60N8O12/c1-6-51(34-20-37-44-32(22-59(37)47(64)33(34)24-67-48(51)65)42(29-9-7-10-29)31-19-39-40(70-25-69-39)21-36(31)56-44)71-50(66)68-23-28-12-14-30(15-13-28)55-45(62)35(11-8-18-54-49(52)53)57-46(63)43(27(4)5)58-41(61)17-16-38(60)26(2)3/h12-15,19-21,26-27,29,35,43H,6-11,16-18,22-25H2,1-5H3,(H,55,62)(H,57,63)(H,58,61)(H4,52,53,54)/t35-,43-,51-/m0/s1.

What are the key properties of [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate?

[(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate has a molecular weight of 977.08 g/mol, XLogP of 5.06, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-14-cyclobutyl-5-ethyl-6,10-dioxo-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-5-yl] [4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl carbonate is sourced from PubChem (CID 176856026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).