2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C77H110IN17O17 — CID 164706235

About 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 164706235) has the molecular formula C77H110IN17O17 and a molecular weight of 1672.73 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 164706235
• Molecular Formula: C77H110IN17O17
• Molecular Weight: 1672.73 g/mol
• Exact Mass: 1671.73
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: Cc1ccc(CCCC(=O)NCCNC(=O)C(CCCCNC(=O)CCCCC(=O)NCCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCC(=O)N[C@H](Cc3ccc(O)c(I)c3)C(=O)N2C)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1
• InChI: InChI=1S/C77H110IN17O17/c1-51-21-23-52(24-22-51)12-9-20-66(99)83-32-33-84-72(108)58(87-68(101)47-92-34-36-93(48-69(102)103)38-40-95(50-71(106)107)41-39-94(37-35-92)49-70(104)105)15-7-8-29-81-64(97)18-5-6-19-65(98)82-30-11-17-62-75(111)89-59(16-10-31-85-77(79)80)74(110)90-60(44-53-25-27-55-13-3-4-14-56(55)42-53)73(109)86-46-67(100)88-61(76(112)91(62)2)45-54-26-28-63(96)57(78)43-54/h3-4,13-14,21-28,42-43,58-62,96H,5-12,15-20,29-41,44-50H2,1-2H3,(H,81,97)(H,82,98)(H,83,99)(H,84,108)(H,86,109)(H,87,101)(H,88,100)(H,89,111)(H,90,110)(H,102,103)(H,104,105)(H,106,107)(H4,79,80,85)/t58?,59-,60-,61+,62+/m0/s1
• InChIKey: UNXZEDPRJXFWGY-WHXWAUHTSA-N
• XLogP: -0.33
• TPSA: 491.70 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.73
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 164706235) is 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is Cc1ccc(CCCC(=O)NCCNC(=O)C(CCCCNC(=O)CCCCC(=O)NCCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)NCC(=O)N[C@H](Cc3ccc(O)c(I)c3)C(=O)N2C)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is UNXZEDPRJXFWGY-WHXWAUHTSA-N. The full InChI is InChI=1S/C77H110IN17O17/c1-51-21-23-52(24-22-51)12-9-20-66(99)83-32-33-84-72(108)58(87-68(101)47-92-34-36-93(48-69(102)103)38-40-95(50-71(106)107)41-39-94(37-35-92)49-70(104)105)15-7-8-29-81-64(97)18-5-6-19-65(98)82-30-11-17-62-75(111)89-59(16-10-31-85-77(79)80)74(110)90-60(44-53-25-27-55-13-3-4-14-56(55)42-53)73(109)86-46-67(100)88-61(76(112)91(62)2)45-54-26-28-63(96)57(78)43-54/h3-4,13-14,21-28,42-43,58-62,96H,5-12,15-20,29-41,44-50H2,1-2H3,(H,81,97)(H,82,98)(H,83,99)(H,84,108)(H,86,109)(H,87,101)(H,88,100)(H,89,111)(H,90,110)(H,102,103)(H,104,105)(H,106,107)(H4,79,80,85)/t58?,59-,60-,61+,62+/m0/s1.

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1672.73 g/mol, XLogP of -0.33, 39 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[6-[[6-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-6-oxohexanoyl]amino]-1-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 164706235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).