14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C50H60ClN11O8 — CID 123376886

About 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 123376886) has the molecular formula C50H60ClN11O8 and a molecular weight of 978.55 g/mol. Its IUPAC name is 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 123376886
• Molecular Formula: C50H60ClN11O8
• Molecular Weight: 978.55 g/mol
• Exact Mass: 977.43
• IUPAC Name: 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CC1NC(=O)C(N(C)C(=O)C(CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)NC(C)C(=O)c2[nH]ncc2N)NC1=O
• InChI: InChI=1S/C50H60ClN11O8/c1-28(45(63)43-38(55)27-56-61-43)57-48(66)40-25-30-7-17-41(69-22-20-53)36(24-30)37-26-34(14-18-42(37)70-23-21-54)44(49(67)58-29(2)46(64)60-40)62(3)50(68)39(6-4-5-19-52)59-47(65)33-10-8-31(9-11-33)32-12-15-35(51)16-13-32/h7-18,24,26-29,39-40,44H,4-6,19-23,25,52-55H2,1-3H3,(H,56,61)(H,57,66)(H,58,67)(H,59,65)(H,60,64)
• InChIKey: URMYCNCZCSMGCR-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 305.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.55
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 123376886) is 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CC1NC(=O)C(N(C)C(=O)C(CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)NC(C)C(=O)c2[nH]ncc2N)NC1=O.

What is the InChIKey of 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is URMYCNCZCSMGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60ClN11O8/c1-28(45(63)43-38(55)27-56-61-43)57-48(66)40-25-30-7-17-41(69-22-20-53)36(24-30)37-26-34(14-18-42(37)70-23-21-54)44(49(67)58-29(2)46(64)60-40)62(3)50(68)39(6-4-5-19-52)59-47(65)33-10-8-31(9-11-33)32-12-15-35(51)16-13-32/h7-18,24,26-29,39-40,44H,4-6,19-23,25,52-55H2,1-3H3,(H,56,61)(H,57,66)(H,58,67)(H,59,65)(H,60,64).

What are the key properties of 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 978.55 g/mol, XLogP of 3.01, 19 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[1-(4-amino-1H-pyrazol-5-yl)-1-oxopropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 123376886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).