10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid

C81H99N17O12 — CID 123983850

About 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid

10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid (PubChem CID 123983850) has the molecular formula C81H99N17O12 and a molecular weight of 1502.79 g/mol. Its IUPAC name is 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid.

Molecular Properties

• Compound Name: 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid
• PubChem CID: 123983850
• Molecular Formula: C81H99N17O12
• Molecular Weight: 1502.79 g/mol
• Exact Mass: 1501.77
• IUPAC Name: 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC2CC=CCOc3ccc(cc3)CC(c3nnn[nH]3)NC(=O)C(Cc3ccc4ccccc4c3)NC(=O)C3CC(CN3C(=O)C(NC(=O)C(C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)CC(C(=O)O)NC(=O)C(Cc3ccc4ccccc4c3)NC(=O)C1C2)C(C)(C)C
• InChI: InChI=1S/C81H99N17O12/c1-47(82-9)71(99)88-68(80(3,4)5)77(105)96-43-53-17-15-16-34-109-60-30-24-49(25-31-60)37-62(70-91-93-94-92-70)84-73(101)63(39-51-22-28-54-18-11-13-20-56(54)35-51)86-76(104)67-42-59(45-97(67)78(106)69(81(6,7)8)89-72(100)48(2)83-10)98-44-58(90-95-98)46-110-61-32-26-50(27-33-61)38-65(79(107)108)87-74(102)64(85-75(103)66(96)41-53)40-52-23-29-55-19-12-14-21-57(55)36-52/h11-16,18-33,35-36,44,47-48,53,59,62-69,82-83H,17,34,37-43,45-46H2,1-10H3,(H,84,101)(H,85,103)(H,86,104)(H,87,102)(H,88,99)(H,89,100)(H,107,108)(H,91,92,93,94)
• InChIKey: SSUJZBGZDUESPZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 380.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1502.79
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid?

The IUPAC name of 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid (CID 123983850) is 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid.

What is the SMILES notation for 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid?

The canonical SMILES for 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid is CNC(C)C(=O)NC(C(=O)N1CC2CC=CCOc3ccc(cc3)CC(c3nnn[nH]3)NC(=O)C(Cc3ccc4ccccc4c3)NC(=O)C3CC(CN3C(=O)C(NC(=O)C(C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)CC(C(=O)O)NC(=O)C(Cc3ccc4ccccc4c3)NC(=O)C1C2)C(C)(C)C.

What is the InChIKey of 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid?

The InChIKey is SSUJZBGZDUESPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H99N17O12/c1-47(82-9)71(99)88-68(80(3,4)5)77(105)96-43-53-17-15-16-34-109-60-30-24-49(25-31-60)37-62(70-91-93-94-92-70)84-73(101)63(39-51-22-28-54-18-11-13-20-56(54)35-51)86-76(104)67-42-59(45-97(67)78(106)69(81(6,7)8)89-72(100)48(2)83-10)98-44-58(90-95-98)46-110-61-32-26-50(27-33-61)38-65(79(107)108)87-74(102)64(85-75(103)66(96)41-53)40-52-23-29-55-19-12-14-21-57(55)36-52/h11-16,18-33,35-36,44,47-48,53,59,62-69,82-83H,17,34,37-43,45-46H2,1-10H3,(H,84,101)(H,85,103)(H,86,104)(H,87,102)(H,88,99)(H,89,100)(H,107,108)(H,91,92,93,94).

What are the key properties of 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid?

10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid has a molecular weight of 1502.79 g/mol, XLogP of 5.32, 14 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 10,30-bis[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-17-(1H-tetrazol-5-yl)-2,23-dioxa-5,6,7,10,13,16,30,33,36-nonazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid is sourced from PubChem (CID 123983850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).