N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C75H104N14O20 — CID 122450558

About N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 122450558) has the molecular formula C75H104N14O20 and a molecular weight of 1521.73 g/mol. Its IUPAC name is N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 122450558
• Molecular Formula: C75H104N14O20
• Molecular Weight: 1521.73 g/mol
• Exact Mass: 1520.76
• IUPAC Name: N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: CCCOCCOCCN1CCNC(=O)c2cccc(c2O)C(=O)NCCN(CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCOCCOCCOC)CCNC(=O)c3cccc(c3O)C(=O)NC(CCCCNC(=O)CCN3C(=O)C=CC3=O)C2)CCNC(=O)c2cccc(c2O)C(=O)NCC1
• InChI: InChI=1S/C75H104N14O20/c1-3-42-106-47-48-107-43-40-86-33-25-79-70(99)55-13-6-11-53(64(55)93)68(97)77-23-31-85(32-24-78-69(98)54-12-7-14-56(65(54)94)71(100)80-26-34-86)38-39-88-37-29-83-73(102)58-16-8-15-57(66(58)95)72(101)81-27-35-87(41-44-108-49-50-109-46-45-105-2)36-28-82-74(103)59-17-9-18-60(67(59)96)75(104)84-52(51-88)10-4-5-22-76-61(90)21-30-89-62(91)19-20-63(89)92/h6-9,11-20,52,93-96H,3-5,10,21-51H2,1-2H3,(H,76,90)(H,77,97)(H,78,98)(H,79,99)(H,80,100)(H,81,101)(H,82,103)(H,83,102)(H,84,104)
• InChIKey: MMMATGZTNOEDMG-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 439.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.73
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 122450558) is N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is CCCOCCOCCN1CCNC(=O)c2cccc(c2O)C(=O)NCCN(CCN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCOCCOCCOC)CCNC(=O)c3cccc(c3O)C(=O)NC(CCCCNC(=O)CCN3C(=O)C=CC3=O)C2)CCNC(=O)c2cccc(c2O)C(=O)NCC1.

What is the InChIKey of N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is MMMATGZTNOEDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H104N14O20/c1-3-42-106-47-48-107-43-40-86-33-25-79-70(99)55-13-6-11-53(64(55)93)68(97)77-23-31-85(32-24-78-69(98)54-12-7-14-56(65(54)94)71(100)80-26-34-86)38-39-88-37-29-83-73(102)58-16-8-15-57(66(58)95)72(101)81-27-35-87(41-44-108-49-50-109-46-45-105-2)36-28-82-74(103)59-17-9-18-60(67(59)96)75(104)84-52(51-88)10-4-5-22-76-61(90)21-30-89-62(91)19-20-63(89)92/h6-9,11-20,52,93-96H,3-5,10,21-51H2,1-2H3,(H,76,90)(H,77,97)(H,78,98)(H,79,99)(H,80,100)(H,81,101)(H,82,103)(H,83,102)(H,84,104).

What are the key properties of N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 1521.73 g/mol, XLogP of -0.22, 28 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 122450558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).