[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate

C61H75ClN6O16 — CID 126732003

About [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate

[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate (PubChem CID 126732003) has the molecular formula C61H75ClN6O16 and a molecular weight of 1183.75 g/mol. Its IUPAC name is [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate.

Molecular Properties

• Compound Name: [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate
• PubChem CID: 126732003
• Molecular Formula: C61H75ClN6O16
• Molecular Weight: 1183.75 g/mol
• Exact Mass: 1182.49
• IUPAC Name: [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate
• SMILES: CC(=O)OCC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C61H75ClN6O16/c1-34(47(70)33-79-36(3)69)64-53(73)46-31-37-17-27-48(80-57(77)83-60(7,8)9)43(30-37)44-32-41(24-28-49(44)81-58(78)84-61(10,11)12)50(54(74)65-35(2)51(71)67-46)68(13)55(75)45(16-14-15-29-63-56(76)82-59(4,5)6)66-52(72)40-20-18-38(19-21-40)39-22-25-42(62)26-23-39/h17-28,30,32,34-35,45-46,50H,14-16,29,31,33H2,1-13H3,(H,63,76)(H,64,73)(H,65,74)(H,66,72)(H,67,71)/t34-,35-,45-,46-,50-/m0/s1
• InChIKey: YROUOKYYIDYMQR-DSOFRYHQSA-N
• XLogP: 8.48
• TPSA: 289.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.75
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate?

The IUPAC name of [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate (CID 126732003) is [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate.

What is the SMILES notation for [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate?

The canonical SMILES for [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate is CC(=O)OCC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate?

The InChIKey is YROUOKYYIDYMQR-DSOFRYHQSA-N. The full InChI is InChI=1S/C61H75ClN6O16/c1-34(47(70)33-79-36(3)69)64-53(73)46-31-37-17-27-48(80-57(77)83-60(7,8)9)43(30-37)44-32-41(24-28-49(44)81-58(78)84-61(10,11)12)50(54(74)65-35(2)51(71)67-46)68(13)55(75)45(16-14-15-29-63-56(76)82-59(4,5)6)66-52(72)40-20-18-38(19-21-40)39-22-25-42(62)26-23-39/h17-28,30,32,34-35,45-46,50H,14-16,29,31,33H2,1-13H3,(H,63,76)(H,64,73)(H,65,74)(H,66,72)(H,67,71)/t34-,35-,45-,46-,50-/m0/s1.

What are the key properties of [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate?

[(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate has a molecular weight of 1183.75 g/mol, XLogP of 8.48, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(8S,11S,14S)-14-[[(2S)-2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-11-methyl-3,18-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-oxobutyl] acetate is sourced from PubChem (CID 126732003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).