gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C54H73GaN12O18 — CID 160843905

IUPACgallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CCCCOCCOCCOCCCCc4c(NCCCC(C(=O)O)N5CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC5)c(=O)c4=O)C(=O)O)cc3)nc2c(=O)[nH]1.[Ga+3]
InChIInChI=1S/C54H76N12O18.Ga/c55-54-61-49-46(51(77)62-54)59-37(31-58-49)30-57-36-11-9-35(10-12-36)50(76)60-40(52(78)79)14-13-38(67)6-1-3-24-82-26-28-84-29-27-83-25-4-2-7-39-45(48(75)47(39)74)56-15-5-8-41(53(80)81)66-22-20-64(33-43(70)71)18-16-63(32-42(68)69)17-19-65(21-23-66)34-44(72)73;/h9-12,31,40-41,56-57H,1-8,13-30,32-34H2,(H,60,76)(H,68,69)(H,70,71)(H,72,73)(H,78,79)(H,80,81)(H3,55,58,61,62,77);/q;+3/p-3/t40-,41?;/m0./s1
InChIKeySIJSBGCEGQGQPW-MJXPJGPOSA-K
MW1247.97 g/mol
LogP-4.99
Rot. Bonds38

About gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 160843905) has the molecular formula C54H73GaN12O18 and a molecular weight of 1247.97 g/mol. Its IUPAC name is gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Namegallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID160843905
Molecular FormulaC54H73GaN12O18
Molecular Weight1247.97 g/mol
Exact Mass1246.44
IUPAC Namegallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CCCCOCCOCCOCCCCc4c(NCCCC(C(=O)O)N5CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC5)c(=O)c4=O)C(=O)O)cc3)nc2c(=O)[nH]1.[Ga+3]
InChIInChI=1S/C54H76N12O18.Ga/c55-54-61-49-46(51(77)62-54)59-37(31-58-49)30-57-36-11-9-35(10-12-36)50(76)60-40(52(78)79)14-13-38(67)6-1-3-24-82-26-28-84-29-27-83-25-4-2-7-39-45(48(75)47(39)74)56-15-5-8-41(53(80)81)66-22-20-64(33-43(70)71)18-16-63(32-42(68)69)17-19-65(21-23-66)34-44(72)73;/h9-12,31,40-41,56-57H,1-8,13-30,32-34H2,(H,60,76)(H,68,69)(H,70,71)(H,72,73)(H,78,79)(H,80,81)(H3,55,58,61,62,77);/q;+3/p-3/t40-,41?;/m0./s1
InChIKeySIJSBGCEGQGQPW-MJXPJGPOSA-K
XLogP-4.99
TPSA437.56 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.97
LogP ≤ 5-4.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[3-[2-[[4-carboxy-4-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]butyl]amino]-3,4-dioxocyclobuten-1-yl]propylamino]-5-oxopentanoic acid
CID 158230708
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid
CID 135967069
gallium 2-[7-[3-[4-[4-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]butanethioylamino]phenyl]-1-carboxypropyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 159132145
2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 159569925
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]octanoic acid
CID 138644266
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane
CID 158403947
potassium (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 135804810
copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 175191923
calcium;(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;acetate
CID 141230739
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 136614430
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxohexanoic acid
CID 167283687

Frequently Asked Questions

What is the IUPAC name of gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 160843905) is gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)CCCCOCCOCCOCCCCc4c(NCCCC(C(=O)O)N5CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC5)c(=O)c4=O)C(=O)O)cc3)nc2c(=O)[nH]1.[Ga+3].
What is the InChIKey of gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is SIJSBGCEGQGQPW-MJXPJGPOSA-K. The full InChI is InChI=1S/C54H76N12O18.Ga/c55-54-61-49-46(51(77)62-54)59-37(31-58-49)30-57-36-11-9-35(10-12-36)50(76)60-40(52(78)79)14-13-38(67)6-1-3-24-82-26-28-84-29-27-83-25-4-2-7-39-45(48(75)47(39)74)56-15-5-8-41(53(80)81)66-22-20-64(33-43(70)71)18-16-63(32-42(68)69)17-19-65(21-23-66)34-44(72)73;/h9-12,31,40-41,56-57H,1-8,13-30,32-34H2,(H,60,76)(H,68,69)(H,70,71)(H,72,73)(H,78,79)(H,80,81)(H3,55,58,61,62,77);/q;+3/p-3/t40-,41?;/m0./s1.
What are the key properties of gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1247.97 g/mol, XLogP of -4.99, 38 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for gallium 2-[7-[4-[[2-[4-[2-[2-[(8S)-8-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-carboxy-5-oxooctoxy]ethoxy]ethoxy]butyl]-3,4-dioxocyclobuten-1-yl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 160843905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).