2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C91H138N22O19 — CID 167163036

About 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167163036) has the molecular formula C91H138N22O19 and a molecular weight of 1844.24 g/mol. Its IUPAC name is 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167163036
• Molecular Formula: C91H138N22O19
• Molecular Weight: 1844.24 g/mol
• Exact Mass: 1843.05
• IUPAC Name: 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@H]1NC(=O)C(CCCCNC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)CCC(C(=O)NC(CCCCNC(C)C)C(=O)NC(CCCCNC(=O)CN2CCC(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)C(N)=O)NC(=O)CNC(=O)C(Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C91H138N22O19/c1-59(2)95-35-13-11-22-69(85(127)103-68(83(92)125)21-10-15-37-97-78(117)54-109-39-33-66(34-40-109)100-79(118)55-110-41-43-111(56-80(119)120)45-47-113(58-82(123)124)48-46-112(44-42-110)57-81(121)122)104-88(130)72-31-32-76(115)102-74(50-61-17-6-5-7-18-61)89(131)108-75(51-62-26-29-67(114)30-27-62)90(132)106-70(23-12-14-36-96-60(3)4)86(128)105-71(24-16-38-98-91(93)94)87(129)107-73(84(126)99-53-77(116)101-72)52-63-25-28-64-19-8-9-20-65(64)49-63/h5-9,17-20,25-30,49,59-60,66,68-75,95-96,114H,10-16,21-24,31-48,50-58H2,1-4H3,(H2,92,125)(H,97,117)(H,99,126)(H,100,118)(H,101,116)(H,102,115)(H,103,127)(H,104,130)(H,105,128)(H,106,132)(H,107,129)(H,108,131)(H,119,120)(H,121,122)(H,123,124)(H4,93,94,98)/t68?,69?,70?,71-,72?,73?,74?,75?/m1/s1
• InChIKey: MOASCMVJTXFSDQ-GOYKPHQESA-N
• XLogP: -2.21
• TPSA: 597.48 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.24
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167163036) is 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [H]/N=C(\N)NCCC[C@H]1NC(=O)C(CCCCNC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC(=O)CCC(C(=O)NC(CCCCNC(C)C)C(=O)NC(CCCCNC(=O)CN2CCC(NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)CC2)C(N)=O)NC(=O)CNC(=O)C(Cc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MOASCMVJTXFSDQ-GOYKPHQESA-N. The full InChI is InChI=1S/C91H138N22O19/c1-59(2)95-35-13-11-22-69(85(127)103-68(83(92)125)21-10-15-37-97-78(117)54-109-39-33-66(34-40-109)100-79(118)55-110-41-43-111(56-80(119)120)45-47-113(58-82(123)124)48-46-112(44-42-110)57-81(121)122)104-88(130)72-31-32-76(115)102-74(50-61-17-6-5-7-18-61)89(131)108-75(51-62-26-29-67(114)30-27-62)90(132)106-70(23-12-14-36-96-60(3)4)86(128)105-71(24-16-38-98-91(93)94)87(129)107-73(84(126)99-53-77(116)101-72)52-63-25-28-64-19-8-9-20-65(64)49-63/h5-9,17-20,25-30,49,59-60,66,68-75,95-96,114H,10-16,21-24,31-48,50-58H2,1-4H3,(H2,92,125)(H,97,117)(H,99,126)(H,100,118)(H,101,116)(H,102,115)(H,103,127)(H,104,130)(H,105,128)(H,106,132)(H,107,129)(H,108,131)(H,119,120)(H,121,122)(H,123,124)(H4,93,94,98)/t68?,69?,70?,71-,72?,73?,74?,75?/m1/s1.

What are the key properties of 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1844.24 g/mol, XLogP of -2.21, 43 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167163036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).