2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide

C41H52N6O9 — CID 101387284

About 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide

2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide (PubChem CID 101387284) has the molecular formula C41H52N6O9 and a molecular weight of 772.90 g/mol. Its IUPAC name is 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide
• PubChem CID: 101387284
• Molecular Formula: C41H52N6O9
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.38
• IUPAC Name: 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide
• SMILES: CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@@H](C4)[C@]2(O)C3
• InChI: InChI=1S/C41H52N6O9/c1-42-31(49)20-54-21-32(50)43-14-4-2-3-5-15-44-33(51)22-55-23-34(52)45-28-8-6-7-26-27-18-41(53)30-17-25-11-12-29(48)38-35(25)40(41,13-16-47(30)19-24-9-10-24)39(56-38)37(27)46-36(26)28/h6-8,11-12,24,30,39,46,48,53H,2-5,9-10,13-23H2,1H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)/t30-,39-,40-,41+/m0/s1
• InChIKey: IKHVMLUAAZUTFP-RDDZPOLGSA-N
• XLogP: 2.08
• TPSA: 203.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.90
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide?

The IUPAC name of 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide (CID 101387284) is 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide.

What is the SMILES notation for 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide?

The canonical SMILES for 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide is CNC(=O)COCC(=O)NCCCCCCNC(=O)COCC(=O)Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@@H](C4)[C@]2(O)C3.

What is the InChIKey of 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide?

The InChIKey is IKHVMLUAAZUTFP-RDDZPOLGSA-N. The full InChI is InChI=1S/C41H52N6O9/c1-42-31(49)20-54-21-32(50)43-14-4-2-3-5-15-44-33(51)22-55-23-34(52)45-28-8-6-7-26-27-18-41(53)30-17-25-11-12-29(48)38-35(25)40(41,13-16-47(30)19-24-9-10-24)39(56-38)37(27)46-36(26)28/h6-8,11-12,24,30,39,46,48,53H,2-5,9-10,13-23H2,1H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)/t30-,39-,40-,41+/m0/s1.

What are the key properties of 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide?

2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide has a molecular weight of 772.90 g/mol, XLogP of 2.08, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[[2-[2-[[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-2-oxoethoxy]acetyl]amino]hexylamino]-2-oxoethoxy]-N-methylacetamide is sourced from PubChem (CID 101387284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).