2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid

C24H33N5O8S — CID 87161216

IUPAC2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid
SMILESO=C(O)CC1CC[C@H](CC(=O)O)CCN(CC(=O)O)NN(Cc2ccc(N=C=S)cc2)N(CC(=O)O)CC1
InChIInChI=1S/C24H33N5O8S/c30-21(31)11-17-1-2-18(12-22(32)33)8-10-28(15-24(36)37)29(26-27(9-7-17)14-23(34)35)13-19-3-5-20(6-4-19)25-16-38/h3-6,17-18,26H,1-2,7-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t17-,18?/m0/s1
InChIKeyPKFVKSQNYSMTPW-ZENAZSQFSA-N
MW551.62 g/mol
LogP2.09
Rot. Bonds11

About 2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid

2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid (PubChem CID 87161216) has the molecular formula C24H33N5O8S and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid
PubChem CID87161216
Molecular FormulaC24H33N5O8S
Molecular Weight551.62 g/mol
Exact Mass551.20
IUPAC Name2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid
SMILESO=C(O)CC1CC[C@H](CC(=O)O)CCN(CC(=O)O)NN(Cc2ccc(N=C=S)cc2)N(CC(=O)O)CC1
InChIInChI=1S/C24H33N5O8S/c30-21(31)11-17-1-2-18(12-22(32)33)8-10-28(15-24(36)37)29(26-27(9-7-17)14-23(34)35)13-19-3-5-20(6-4-19)25-16-38/h3-6,17-18,26H,1-2,7-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t17-,18?/m0/s1
InChIKeyPKFVKSQNYSMTPW-ZENAZSQFSA-N
XLogP2.09
TPSA183.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid?
The IUPAC name of 2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid (CID 87161216) is 2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid.
What is the SMILES notation for 2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid?
The canonical SMILES for 2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid is O=C(O)CC1CC[C@H](CC(=O)O)CCN(CC(=O)O)NN(Cc2ccc(N=C=S)cc2)N(CC(=O)O)CC1.
What is the InChIKey of 2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid?
The InChIKey is PKFVKSQNYSMTPW-ZENAZSQFSA-N. The full InChI is InChI=1S/C24H33N5O8S/c30-21(31)11-17-1-2-18(12-22(32)33)8-10-28(15-24(36)37)29(26-27(9-7-17)14-23(34)35)13-19-3-5-20(6-4-19)25-16-38/h3-6,17-18,26H,1-2,7-15H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)/t17-,18?/m0/s1.
What are the key properties of 2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid?
2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid has a molecular weight of 551.62 g/mol, XLogP of 2.09, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-1,4,10-tris(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-1,2,3,4-tetrazacyclododec-7-yl]acetic acid is sourced from PubChem (CID 87161216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).