2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride

C24H41Cl4N9O4S — CID 171364398

IUPAC2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)[C@@H](Cc2ccc(N=C=S)cc2)CN(CC(N)=O)CC1
InChIInChI=1S/C24H37N9O4S.4ClH/c25-21(34)13-30-5-6-31(14-22(26)35)9-10-33(16-24(28)37)20(12-32(8-7-30)15-23(27)36)11-18-1-3-19(4-2-18)29-17-38;;;;/h1-4,20H,5-16H2,(H2,25,34)(H2,26,35)(H2,27,36)(H2,28,37);4*1H/t20-;;;;/m0..../s1
InChIKeyAWINXKJPBPFQMY-YAVGSXOASA-N
MW693.53 g/mol
LogP-0.82
Rot. Bonds11

About 2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride

2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride (PubChem CID 171364398) has the molecular formula C24H41Cl4N9O4S and a molecular weight of 693.53 g/mol. Its IUPAC name is 2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride.

Molecular Properties

Compound Name2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride
PubChem CID171364398
Molecular FormulaC24H41Cl4N9O4S
Molecular Weight693.53 g/mol
Exact Mass691.18
IUPAC Name2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)[C@@H](Cc2ccc(N=C=S)cc2)CN(CC(N)=O)CC1
InChIInChI=1S/C24H37N9O4S.4ClH/c25-21(34)13-30-5-6-31(14-22(26)35)9-10-33(16-24(28)37)20(12-32(8-7-30)15-23(27)36)11-18-1-3-19(4-2-18)29-17-38;;;;/h1-4,20H,5-16H2,(H2,25,34)(H2,26,35)(H2,27,36)(H2,28,37);4*1H/t20-;;;;/m0..../s1
InChIKeyAWINXKJPBPFQMY-YAVGSXOASA-N
XLogP-0.82
TPSA197.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.53
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
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-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride?
The IUPAC name of 2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride (CID 171364398) is 2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride.
What is the SMILES notation for 2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride?
The canonical SMILES for 2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride is Cl.Cl.Cl.Cl.NC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)[C@@H](Cc2ccc(N=C=S)cc2)CN(CC(N)=O)CC1.
What is the InChIKey of 2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride?
The InChIKey is AWINXKJPBPFQMY-YAVGSXOASA-N. The full InChI is InChI=1S/C24H37N9O4S.4ClH/c25-21(34)13-30-5-6-31(14-22(26)35)9-10-33(16-24(28)37)20(12-32(8-7-30)15-23(27)36)11-18-1-3-19(4-2-18)29-17-38;;;;/h1-4,20H,5-16H2,(H2,25,34)(H2,26,35)(H2,27,36)(H2,28,37);4*1H/t20-;;;;/m0..../s1.
What are the key properties of 2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride?
2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride has a molecular weight of 693.53 g/mol, XLogP of -0.82, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide;tetrahydrochloride is sourced from PubChem (CID 171364398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).