methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

C75H116N16O22 — CID 169273694

About methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate

methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (PubChem CID 169273694) has the molecular formula C75H116N16O22 and a molecular weight of 1593.84 g/mol. Its IUPAC name is methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• PubChem CID: 169273694
• Molecular Formula: C75H116N16O22
• Molecular Weight: 1593.84 g/mol
• Exact Mass: 1592.85
• IUPAC Name: methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cc(NC(=O)COCC(=O)NCCN(CCN)CCCN(CCN)CCNC(=O)COCC(=O)Nc4cc(CN5CCOCCOCCN(Cc6cccc(C(=O)OC)n6)CCOCCOCC5)nc(C(=O)OC)c4)cc(C(=O)OC)n3)CCOCCOCC2)n1
• InChI: InChI=1S/C75H116N16O22/c1-100-72(96)64-10-5-8-58(80-64)50-88-22-30-104-38-42-108-34-26-90(27-35-109-43-39-105-31-23-88)52-62-46-60(48-66(82-62)74(98)102-3)84-70(94)56-112-54-68(92)78-14-20-86(18-12-76)16-7-17-87(19-13-77)21-15-79-69(93)55-113-57-71(95)85-61-47-63(83-67(49-61)75(99)103-4)53-91-28-36-110-44-40-106-32-24-89(25-33-107-41-45-111-37-29-91)51-59-9-6-11-65(81-59)73(97)101-2/h5-6,8-11,46-49H,7,12-45,50-57,76-77H2,1-4H3,(H,78,92)(H,79,93)(H,82,84,94)(H,83,85,95)
• InChIKey: HWGWRUKTUKOJCG-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 436.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.84
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The IUPAC name of methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate (CID 169273694) is methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cc(NC(=O)COCC(=O)NCCN(CCN)CCCN(CCN)CCNC(=O)COCC(=O)Nc4cc(CN5CCOCCOCCN(Cc6cccc(C(=O)OC)n6)CCOCCOCC5)nc(C(=O)OC)c4)cc(C(=O)OC)n3)CCOCCOCC2)n1.

What is the InChIKey of methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

The InChIKey is HWGWRUKTUKOJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H116N16O22/c1-100-72(96)64-10-5-8-58(80-64)50-88-22-30-104-38-42-108-34-26-90(27-35-109-43-39-105-31-23-88)52-62-46-60(48-66(82-62)74(98)102-3)84-70(94)56-112-54-68(92)78-14-20-86(18-12-76)16-7-17-87(19-13-77)21-15-79-69(93)55-113-57-71(95)85-61-47-63(83-67(49-61)75(99)103-4)53-91-28-36-110-44-40-106-32-24-89(25-33-107-41-45-111-37-29-91)51-59-9-6-11-65(81-59)73(97)101-2/h5-6,8-11,46-49H,7,12-45,50-57,76-77H2,1-4H3,(H,78,92)(H,79,93)(H,82,84,94)(H,83,85,95).

What are the key properties of methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate?

methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate has a molecular weight of 1593.84 g/mol, XLogP of -1.06, 36 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[2-[2-[2-aminoethyl-[3-[2-aminoethyl-[2-[[2-[2-[[2-methoxycarbonyl-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]amino]-2-oxoethoxy]acetyl]amino]ethyl]amino]propyl]amino]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 169273694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).