[4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate

C48H56FN9O11 — CID 178117987

About [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate

[4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate (PubChem CID 178117987) has the molecular formula C48H56FN9O11 and a molecular weight of 954.03 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate
• PubChem CID: 178117987
• Molecular Formula: C48H56FN9O11
• Molecular Weight: 954.03 g/mol
• Exact Mass: 953.41
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate
• SMILES: CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCNC(=O)CCC=O)cc1
• InChI: InChI=1S/C48H56FN9O11/c1-3-30-31-20-39-43-34(24-58(39)45(64)35(31)26-68-46(30)65)33(32-19-27(2)36(49)21-38(32)57-43)22-54-48(67)69-25-28-12-14-29(15-13-28)55-44(63)37(9-7-17-52-47(50)66)56-42(62)23-53-41(61)10-5-4-6-16-51-40(60)11-8-18-59/h12-15,18-21,30,37H,3-11,16-17,22-26H2,1-2H3,(H,51,60)(H,53,61)(H,54,67)(H,55,63)(H,56,62)(H3,50,52,66)
• InChIKey: AMRBOZJHFNKZQQ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 288.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.03
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate (CID 178117987) is [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate is CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCNC(=O)CCC=O)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate?

The InChIKey is AMRBOZJHFNKZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56FN9O11/c1-3-30-31-20-39-43-34(24-58(39)45(64)35(31)26-68-46(30)65)33(32-19-27(2)36(49)21-38(32)57-43)22-54-48(67)69-25-28-12-14-29(15-13-28)55-44(63)37(9-7-17-52-47(50)66)56-42(62)23-53-41(61)10-5-4-6-16-51-40(60)11-8-18-59/h12-15,18-21,30,37H,3-11,16-17,22-26H2,1-2H3,(H,51,60)(H,53,61)(H,54,67)(H,55,63)(H,56,62)(H3,50,52,66).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate?

[4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate has a molecular weight of 954.03 g/mol, XLogP of 3.49, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(4-oxobutanoylamino)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[(19-ethyl-6-fluoro-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl)methyl]carbamate is sourced from PubChem (CID 178117987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).