2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid

C60H100N16O23S3 — CID 88864645

About 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid

2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid (PubChem CID 88864645) has the molecular formula C60H100N16O23S3 and a molecular weight of 1509.75 g/mol. Its IUPAC name is 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid
• PubChem CID: 88864645
• Molecular Formula: C60H100N16O23S3
• Molecular Weight: 1509.75 g/mol
• Exact Mass: 1508.63
• IUPAC Name: 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid
• SMILES: COCCOCCNC(=O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CSSC)NC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CON)NC(=O)CS1
• InChI: InChI=1S/C60H100N16O23S3/c1-91-21-22-92-20-17-67-58(90)59-76-56(88)43(31-40-9-4-3-5-10-40)72-46(77)34-70-54(86)44(32-52(83)84)73-47(78)33-69-53(85)41(12-8-14-68-60(61)62)74-57(89)45(38-102-100-2)75-55(87)42(71-51(82)39-101-59)11-6-7-13-64-48(79)35-98-36-49(80)65-15-18-93-23-25-95-27-29-97-30-28-96-26-24-94-19-16-66-50(81)37-99-63/h3-5,9-10,41-45,59H,6-8,11-39,63H2,1-2H3,(H,64,79)(H,65,80)(H,66,81)(H,67,90)(H,69,85)(H,70,86)(H,71,82)(H,72,77)(H,73,78)(H,74,89)(H,75,87)(H,76,88)(H,83,84)(H4,61,62,68)/t41-,42-,43-,44-,45-,59?/m0/s1
• InChIKey: OAXANGMVQXBNFS-BRBUZVMSSA-N
• XLogP: -7.10
• TPSA: 559.99 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.75
LogP ≤ 5	-7.10
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid?

The IUPAC name of 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid (CID 88864645) is 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid.

What is the SMILES notation for 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid?

The canonical SMILES for 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid is COCCOCCNC(=O)C1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CSSC)NC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CON)NC(=O)CS1.

What is the InChIKey of 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid?

The InChIKey is OAXANGMVQXBNFS-BRBUZVMSSA-N. The full InChI is InChI=1S/C60H100N16O23S3/c1-91-21-22-92-20-17-67-58(90)59-76-56(88)43(31-40-9-4-3-5-10-40)72-46(77)34-70-54(86)44(32-52(83)84)73-47(78)33-69-53(85)41(12-8-14-68-60(61)62)74-57(89)45(38-102-100-2)75-55(87)42(71-51(82)39-101-59)11-6-7-13-64-48(79)35-98-36-49(80)65-15-18-93-23-25-95-27-29-97-30-28-96-26-24-94-19-16-66-50(81)37-99-63/h3-5,9-10,41-45,59H,6-8,11-39,63H2,1-2H3,(H,64,79)(H,65,80)(H,66,81)(H,67,90)(H,69,85)(H,70,86)(H,71,82)(H,72,77)(H,73,78)(H,74,89)(H,75,87)(H,76,88)(H,83,84)(H4,61,62,68)/t41-,42-,43-,44-,45-,59?/m0/s1.

What are the key properties of 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid?

2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid has a molecular weight of 1509.75 g/mol, XLogP of -7.10, 47 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,11S,17S,20R,23S)-23-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-2-[2-(2-methoxyethoxy)ethylcarbamoyl]-20-[(methyldisulfanyl)methyl]-4,7,10,13,16,19,22,25-octaoxo-1-thia-3,6,9,12,15,18,21,24-octazacyclohexacos-11-yl]acetic acid is sourced from PubChem (CID 88864645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).