2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane

C159H242N18O36 — CID 160860100

About 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane

2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane (PubChem CID 160860100) has the molecular formula C159H242N18O36 and a molecular weight of 2981.77 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
• PubChem CID: 160860100
• Molecular Formula: C159H242N18O36
• Molecular Weight: 2981.77 g/mol
• Exact Mass: 2979.77
• IUPAC Name: 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
• SMILES: CC.COC(=O)C(CCCCNC(=O)C(CC(=O)C1CCC(CNC(=O)C(CCCCCC(=O)CCCc2ccc(C)cc2)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)CC1)Cc1ccc2ccccc2c1)NC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1ccc(CCCC(=O)CCCCCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCC2CCC(C(=O)CC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1
• InChI: InChI=1S/C89H139N9O18.C68H97N9O18.C2H6/c1-62-33-35-63(36-34-62)26-25-30-70(99)29-19-18-20-31-71(92-75(101)58-95-46-48-96(59-77(103)113-86(5,6)7)50-52-98(61-79(105)115-88(11,12)13)53-51-97(49-47-95)60-78(104)114-87(8,9)10)81(107)91-57-64-37-41-67(42-38-64)74(100)56-69(55-65-39-40-66-27-21-22-28-68(66)54-65)80(106)90-45-24-23-32-72(82(108)111-17)93-84(110)94-73(83(109)116-89(14,15)16)43-44-76(102)112-85(2,3)4;1-46-17-19-47(20-18-46)10-9-14-54(78)13-3-2-4-15-55(71-59(80)42-74-30-32-75(43-61(83)84)34-36-77(45-63(87)88)37-35-76(33-31-74)44-62(85)86)65(90)70-41-48-21-25-51(26-22-48)58(79)40-53(39-49-23-24-50-11-5-6-12-52(50)38-49)64(89)69-29-8-7-16-56(66(91)92)72-68(95)73-57(67(93)94)27-28-60(81)82;1-2/h21-22,27-28,33-36,39-40,54,64,67,69,71-73H,18-20,23-26,29-32,37-38,41-53,55-61H2,1-17H3,(H,90,106)(H,91,107)(H,92,101)(H2,93,94,110);5-6,11-12,17-20,23-24,38,48,51,53,55-57H,2-4,7-10,13-16,21-22,25-37,39-45H2,1H3,(H,69,89)(H,70,90)(H,71,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,91,92)(H,93,94)(H2,72,73,95);1-2H3
• InChIKey: SKJDYKYWRBHJRZ-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 732.66 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 38
• Rotatable Bonds: 80
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2981.77
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane?

The IUPAC name of 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane (CID 160860100) is 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane.

What is the SMILES notation for 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane?

The canonical SMILES for 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane is CC.COC(=O)C(CCCCNC(=O)C(CC(=O)C1CCC(CNC(=O)C(CCCCCC(=O)CCCc2ccc(C)cc2)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)CC1)Cc1ccc2ccccc2c1)NC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1ccc(CCCC(=O)CCCCCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCC2CCC(C(=O)CC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)CC2)cc1.

What is the InChIKey of 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane?

The InChIKey is SKJDYKYWRBHJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H139N9O18.C68H97N9O18.C2H6/c1-62-33-35-63(36-34-62)26-25-30-70(99)29-19-18-20-31-71(92-75(101)58-95-46-48-96(59-77(103)113-86(5,6)7)50-52-98(61-79(105)115-88(11,12)13)53-51-97(49-47-95)60-78(104)114-87(8,9)10)81(107)91-57-64-37-41-67(42-38-64)74(100)56-69(55-65-39-40-66-27-21-22-28-68(66)54-65)80(106)90-45-24-23-32-72(82(108)111-17)93-84(110)94-73(83(109)116-89(14,15)16)43-44-76(102)112-85(2,3)4;1-46-17-19-47(20-18-46)10-9-14-54(78)13-3-2-4-15-55(71-59(80)42-74-30-32-75(43-61(83)84)34-36-77(45-63(87)88)37-35-76(33-31-74)44-62(85)86)65(90)70-41-48-21-25-51(26-22-48)58(79)40-53(39-49-23-24-50-11-5-6-12-52(50)38-49)64(89)69-29-8-7-16-56(66(91)92)72-68(95)73-57(67(93)94)27-28-60(81)82;1-2/h21-22,27-28,33-36,39-40,54,64,67,69,71-73H,18-20,23-26,29-32,37-38,41-53,55-61H2,1-17H3,(H,90,106)(H,91,107)(H,92,101)(H2,93,94,110);5-6,11-12,17-20,23-24,38,48,51,53,55-57H,2-4,7-10,13-16,21-22,25-37,39-45H2,1H3,(H,69,89)(H,70,90)(H,71,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,91,92)(H,93,94)(H2,72,73,95);1-2H3.

What are the key properties of 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane?

2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane has a molecular weight of 2981.77 g/mol, XLogP of 15.50, 80 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;ditert-butyl 2-[[1-methoxy-6-[[4-[4-[[[11-(4-methylphenyl)-8-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]undecanoyl]amino]methyl]cyclohexyl]-2-(naphthalen-2-ylmethyl)-4-oxobutanoyl]amino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane is sourced from PubChem (CID 160860100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).