2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C126H183IN28O30 — CID 157204765

About 2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 157204765) has the molecular formula C126H183IN28O30 and a molecular weight of 2696.92 g/mol. Its IUPAC name is 2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 157204765
• Molecular Formula: C126H183IN28O30
• Molecular Weight: 2696.92 g/mol
• Exact Mass: 2695.27
• IUPAC Name: 2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)CCCCNC(=O)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)N(C)C(=O)[C@@H](Cc2ccc(O)c(I)c2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)CCCCNC(=O)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C63H91IN14O15.C63H92N14O15/c1-74-50(14-10-24-68-54(81)17-6-8-22-67-53(80)16-7-9-23-69-56(83)38-75-25-27-76(39-57(84)85)29-31-78(41-59(88)89)32-30-77(28-26-75)40-58(86)87)62(92)72-47(13-4-5-15-52(65)66)61(91)73-48(35-42-18-20-44-11-2-3-12-45(44)33-42)60(90)70-37-55(82)71-49(63(74)93)36-43-19-21-51(79)46(64)34-43;1-73-51(14-10-26-67-54(80)17-6-8-24-66-53(79)16-7-9-25-68-56(82)39-74-27-29-75(40-57(83)84)31-33-77(42-59(87)88)34-32-76(30-28-74)41-58(85)86)62(91)71-48(13-4-5-15-52(64)65)61(90)72-49(37-44-18-21-45-11-2-3-12-46(45)35-44)60(89)69-38-55(81)70-50(63(73)92)36-43-19-22-47(78)23-20-43/h2-3,11-12,18-21,33-34,47-50,79H,4-10,13-17,22-32,35-41H2,1H3,(H3,65,66)(H,67,80)(H,68,81)(H,69,83)(H,70,90)(H,71,82)(H,72,92)(H,73,91)(H,84,85)(H,86,87)(H,88,89);2-3,11-12,18-23,35,48-51,78H,4-10,13-17,24-34,36-42H2,1H3,(H3,64,65)(H,66,79)(H,67,80)(H,68,82)(H,69,89)(H,70,81)(H,71,91)(H,72,90)(H,83,84)(H,85,86)(H,87,88)/t47-,48-,49+,50+;48-,49-,50+,51+/m00/s1
• InChIKey: ARFLIKYMOUATJB-QIJAGBRDSA-N
• XLogP: -1.03
• TPSA: 837.94 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 34
• Rotatable Bonds: 62
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2696.92
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	34

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-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 157204765) is 2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]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-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)CCCCNC(=O)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)N(C)C(=O)[C@@H](Cc2ccc(O)c(I)c2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)CCCCNC(=O)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of 2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is ARFLIKYMOUATJB-QIJAGBRDSA-N. The full InChI is InChI=1S/C63H91IN14O15.C63H92N14O15/c1-74-50(14-10-24-68-54(81)17-6-8-22-67-53(80)16-7-9-23-69-56(83)38-75-25-27-76(39-57(84)85)29-31-78(41-59(88)89)32-30-77(28-26-75)40-58(86)87)62(92)72-47(13-4-5-15-52(65)66)61(91)73-48(35-42-18-20-44-11-2-3-12-45(44)33-42)60(90)70-37-55(82)71-49(63(74)93)36-43-19-21-51(79)46(64)34-43;1-73-51(14-10-26-67-54(80)17-6-8-24-66-53(79)16-7-9-25-68-56(82)39-74-27-29-75(40-57(83)84)31-33-77(42-59(87)88)34-32-76(30-28-74)41-58(85)86)62(91)71-48(13-4-5-15-52(64)65)61(90)72-49(37-44-18-21-45-11-2-3-12-46(45)35-44)60(89)69-38-55(81)70-50(63(73)92)36-43-19-22-47(78)23-20-43/h2-3,11-12,18-21,33-34,47-50,79H,4-10,13-17,22-32,35-41H2,1H3,(H3,65,66)(H,67,80)(H,68,81)(H,69,83)(H,70,90)(H,71,82)(H,72,92)(H,73,91)(H,84,85)(H,86,87)(H,88,89);2-3,11-12,18-23,35,48-51,78H,4-10,13-17,24-34,36-42H2,1H3,(H3,64,65)(H,66,79)(H,67,80)(H,68,82)(H,69,89)(H,70,81)(H,71,91)(H,72,90)(H,83,84)(H,85,86)(H,87,88)/t47-,48-,49+,50+;48-,49-,50+,51+/m00/s1.

What are the key properties of 2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 2696.92 g/mol, XLogP of -1.03, 62 rotatable bonds, 26 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-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]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-(5-amino-5-iminopentyl)-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 157204765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).