gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C66H90GaN14O15+3 — CID 157340034

About gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 157340034) has the molecular formula C66H90GaN14O15+3 and a molecular weight of 1389.25 g/mol. Its IUPAC name is gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 157340034
• Molecular Formula: C66H90GaN14O15+3
• Molecular Weight: 1389.25 g/mol
• Exact Mass: 1387.59
• IUPAC Name: gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: [Ga+3].[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)c2ccc(NC(=O)CCCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
• InChI: InChI=1S/C66H90N14O15.Ga/c1-76-54(65(94)74-51(12-6-7-14-55(67)68)64(93)75-52(38-45-16-19-46-10-4-5-11-48(46)36-45)63(92)71-39-57(83)73-53(66(76)95)37-44-17-24-50(81)25-18-44)13-9-27-70-62(91)47-20-22-49(23-21-47)72-56(82)15-3-2-8-26-69-58(84)40-77-28-30-78(41-59(85)86)32-34-80(43-61(89)90)35-33-79(31-29-77)42-60(87)88;/h4-5,10-11,16-25,36,51-54,81H,2-3,6-9,12-15,26-35,37-43H2,1H3,(H3,67,68)(H,69,84)(H,70,91)(H,71,92)(H,72,82)(H,73,83)(H,74,94)(H,75,93)(H,85,86)(H,87,88)(H,89,90);/q;+3/t51-,52-,53+,54+;/m0./s1
• InChIKey: BGHDXSAJRMJHIQ-TURIQJMOSA-N
• XLogP: 0.16
• TPSA: 418.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.25
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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 gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 157340034) is gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is [Ga+3].[H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](CCCNC(=O)c2ccc(NC(=O)CCCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O.

What is the InChIKey of gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is BGHDXSAJRMJHIQ-TURIQJMOSA-N. The full InChI is InChI=1S/C66H90N14O15.Ga/c1-76-54(65(94)74-51(12-6-7-14-55(67)68)64(93)75-52(38-45-16-19-46-10-4-5-11-48(46)36-45)63(92)71-39-57(83)73-53(66(76)95)37-44-17-24-50(81)25-18-44)13-9-27-70-62(91)47-20-22-49(23-21-47)72-56(82)15-3-2-8-26-69-58(84)40-77-28-30-78(41-59(85)86)32-34-80(43-61(89)90)35-33-79(31-29-77)42-60(87)88;/h4-5,10-11,16-25,36,51-54,81H,2-3,6-9,12-15,26-35,37-43H2,1H3,(H3,67,68)(H,69,84)(H,70,91)(H,71,92)(H,72,82)(H,73,83)(H,74,94)(H,75,93)(H,85,86)(H,87,88)(H,89,90);/q;+3/t51-,52-,53+,54+;/m0./s1.

What are the key properties of gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1389.25 g/mol, XLogP of 0.16, 29 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for gallium 2-[4-[2-[[6-[4-[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]propylcarbamoyl]anilino]-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 157340034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).