2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid

C111H163N21O37 — CID 169225585

About 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid

2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid (PubChem CID 169225585) has the molecular formula C111H163N21O37 and a molecular weight of 2383.63 g/mol. Its IUPAC name is 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid
• PubChem CID: 169225585
• Molecular Formula: C111H163N21O37
• Molecular Weight: 2383.63 g/mol
• Exact Mass: 2382.15
• IUPAC Name: 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cc(NC(=O)COCC(=O)NCCN(CCCN(CCNC(=O)COCC(=O)Nc4cc(CN5CCOCCOCCN(Cc6cccc(C(=O)OC)n6)CCOCCOCC5)nc(C(=O)OC)c4)CCNC(=O)COCC(=O)Nc4cc(CN5CCOCCOCCN(Cc6cccc(C(=O)OC)n6)CCOCCOCC5)nc(C(=O)OC)c4)CCNC(=O)COCC(=O)O)cc(C(=O)OC)n3)CCOCCOCC2)n1
• InChI: InChI=1S/C111H163N21O37/c1-148-106(142)92-14-7-11-83(116-92)69-127-27-39-154-51-57-160-45-33-130(34-46-161-58-52-155-40-28-127)72-89-63-86(66-95(119-89)109(145)151-4)122-102(137)79-166-75-98(133)112-17-23-125(24-18-113-99(134)76-167-80-103(138)123-87-64-90(120-96(67-87)110(146)152-5)73-131-35-47-162-59-53-156-41-29-128(30-42-157-54-60-163-48-36-131)70-84-12-8-15-93(117-84)107(143)149-2)21-10-22-126(26-20-115-101(136)78-169-82-105(140)141)25-19-114-100(135)77-168-81-104(139)124-88-65-91(121-97(68-88)111(147)153-6)74-132-37-49-164-61-55-158-43-31-129(32-44-159-56-62-165-50-38-132)71-85-13-9-16-94(118-85)108(144)150-3/h7-9,11-16,63-68H,10,17-62,69-82H2,1-6H3,(H,112,133)(H,113,134)(H,114,135)(H,115,136)(H,140,141)(H,119,122,137)(H,120,123,138)(H,121,124,139)
• InChIKey: PRNLEJNPPRVSNJ-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 649.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 50
• Rotatable Bonds: 53
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2383.63
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid (CID 169225585) is 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid is COC(=O)c1cccc(CN2CCOCCOCCN(Cc3cc(NC(=O)COCC(=O)NCCN(CCCN(CCNC(=O)COCC(=O)Nc4cc(CN5CCOCCOCCN(Cc6cccc(C(=O)OC)n6)CCOCCOCC5)nc(C(=O)OC)c4)CCNC(=O)COCC(=O)Nc4cc(CN5CCOCCOCCN(Cc6cccc(C(=O)OC)n6)CCOCCOCC5)nc(C(=O)OC)c4)CCNC(=O)COCC(=O)O)cc(C(=O)OC)n3)CCOCCOCC2)n1.

What is the InChIKey of 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid?

The InChIKey is PRNLEJNPPRVSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H163N21O37/c1-148-106(142)92-14-7-11-83(116-92)69-127-27-39-154-51-57-160-45-33-130(34-46-161-58-52-155-40-28-127)72-89-63-86(66-95(119-89)109(145)151-4)122-102(137)79-166-75-98(133)112-17-23-125(24-18-113-99(134)76-167-80-103(138)123-87-64-90(120-96(67-87)110(146)152-5)73-131-35-47-162-59-53-156-41-29-128(30-42-157-54-60-163-48-36-131)70-84-12-8-15-93(117-84)107(143)149-2)21-10-22-126(26-20-115-101(136)78-169-82-105(140)141)25-19-114-100(135)77-168-81-104(139)124-88-65-91(121-97(68-88)111(147)153-6)74-132-37-49-164-61-55-158-43-31-129(32-44-159-56-62-165-50-38-132)71-85-13-9-16-94(118-85)108(144)150-3/h7-9,11-16,63-68H,10,17-62,69-82H2,1-6H3,(H,112,133)(H,113,134)(H,114,135)(H,115,136)(H,140,141)(H,119,122,137)(H,120,123,138)(H,121,124,139).

What are the key properties of 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid?

2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid has a molecular weight of 2383.63 g/mol, XLogP of -1.25, 53 rotatable bonds, 8 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[bis[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-[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]ethylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 169225585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).