2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C64H76N5O27PS4 — CID 153325367

IUPAC2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1cc(OC)c(C#Cc2cc(CN3C[C@H](Cc4ccc(OC)c(S(=O)(=O)O)c4)N(CC(=O)O)C[C@H](Cc4ccc(OC)c(S(=O)(=O)O)c4)N(CC(=O)O)C[C@H](Cc4ccc(OC)c(S(=O)(=O)O)c4)N(CC(=O)O)C[C@@H]3Cc3ccc(OC)c(S(=O)(=O)O)c3)nc(P(C)(=O)O)c2)c(OC)c1
InChIInChI=1S/C64H76N5O27PS4/c1-90-49-29-55(95-6)50(56(30-49)96-7)14-9-39-19-44(65-61(28-39)97(8,76)77)31-66-32-46(21-41-11-16-52(92-3)58(25-41)99(81,82)83)68(37-63(72)73)34-48(23-43-13-18-54(94-5)60(27-43)101(87,88)89)69(38-64(74)75)35-47(22-42-12-17-53(93-4)59(26-42)100(84,85)86)67(36-62(70)71)33-45(66)20-40-10-15-51(91-2)57(24-40)98(78,79)80/h10-13,15-19,24-30,45-48H,20-23,31-38H2,1-8H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)/t45-,46-,47-,48-/m0/s1
InChIKeyGYFBARHGUZJGJD-KVXOYYPDSA-N
MW1506.56 g/mol
LogP3.47
Rot. Bonds28

About 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 153325367) has the molecular formula C64H76N5O27PS4 and a molecular weight of 1506.56 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID153325367
Molecular FormulaC64H76N5O27PS4
Molecular Weight1506.56 g/mol
Exact Mass1505.33
IUPAC Name2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1cc(OC)c(C#Cc2cc(CN3C[C@H](Cc4ccc(OC)c(S(=O)(=O)O)c4)N(CC(=O)O)C[C@H](Cc4ccc(OC)c(S(=O)(=O)O)c4)N(CC(=O)O)C[C@H](Cc4ccc(OC)c(S(=O)(=O)O)c4)N(CC(=O)O)C[C@@H]3Cc3ccc(OC)c(S(=O)(=O)O)c3)nc(P(C)(=O)O)c2)c(OC)c1
InChIInChI=1S/C64H76N5O27PS4/c1-90-49-29-55(95-6)50(56(30-49)96-7)14-9-39-19-44(65-61(28-39)97(8,76)77)31-66-32-46(21-41-11-16-52(92-3)58(25-41)99(81,82)83)68(37-63(72)73)34-48(23-43-13-18-54(94-5)60(27-43)101(87,88)89)69(38-64(74)75)35-47(22-42-12-17-53(93-4)59(26-42)100(84,85)86)67(36-62(70)71)33-45(66)20-40-10-15-51(91-2)57(24-40)98(78,79)80/h10-13,15-19,24-30,45-48H,20-23,31-38H2,1-8H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)/t45-,46-,47-,48-/m0/s1
InChIKeyGYFBARHGUZJGJD-KVXOYYPDSA-N
XLogP3.47
TPSA457.14 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.56
LogP ≤ 53.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 153325367) is 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1cc(OC)c(C#Cc2cc(CN3C[C@H](Cc4ccc(OC)c(S(=O)(=O)O)c4)N(CC(=O)O)C[C@H](Cc4ccc(OC)c(S(=O)(=O)O)c4)N(CC(=O)O)C[C@H](Cc4ccc(OC)c(S(=O)(=O)O)c4)N(CC(=O)O)C[C@@H]3Cc3ccc(OC)c(S(=O)(=O)O)c3)nc(P(C)(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is GYFBARHGUZJGJD-KVXOYYPDSA-N. The full InChI is InChI=1S/C64H76N5O27PS4/c1-90-49-29-55(95-6)50(56(30-49)96-7)14-9-39-19-44(65-61(28-39)97(8,76)77)31-66-32-46(21-41-11-16-52(92-3)58(25-41)99(81,82)83)68(37-63(72)73)34-48(23-43-13-18-54(94-5)60(27-43)101(87,88)89)69(38-64(74)75)35-47(22-42-12-17-53(93-4)59(26-42)100(84,85)86)67(36-62(70)71)33-45(66)20-40-10-15-51(91-2)57(24-40)98(78,79)80/h10-13,15-19,24-30,45-48H,20-23,31-38H2,1-8H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)/t45-,46-,47-,48-/m0/s1.
What are the key properties of 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1506.56 g/mol, XLogP of 3.47, 28 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,8S,11S)-7,10-bis(carboxymethyl)-4-[[6-[hydroxy(methyl)phosphoryl]-4-[2-(2,4,6-trimethoxyphenyl)ethynyl]-2-pyridinyl]methyl]-2,5,8,11-tetrakis[(4-methoxy-3-sulfophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 153325367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).