(2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid

C50H68N6O13S2 — CID 165005716

IUPAC(2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid
SMILESCSCC[C@H](CC(=O)c1cccc(CCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCC(=O)C[C@@H](CCCCCC(=O)Cc1ccc(N=C=S)cc1)C(=O)O
InChIInChI=1S/C50H68N6O13S2/c1-71-25-16-39(49(67)51-30-44(59)28-40(50(68)69)7-3-2-4-9-42(57)27-37-10-13-41(14-11-37)52-35-70)29-45(60)38-8-5-6-36(26-38)12-15-43(58)31-53-17-19-54(32-46(61)62)21-23-56(34-48(65)66)24-22-55(20-18-53)33-47(63)64/h5-6,8,10-11,13-14,26,39-40H,2-4,7,9,12,15-25,27-34H2,1H3,(H,51,67)(H,61,62)(H,63,64)(H,65,66)(H,68,69)/t39-,40-/m1/s1
InChIKeyUEFBNOWSMFQYPC-XRSDMRJBSA-N
MW1025.26 g/mol
LogP3.88
Rot. Bonds32

About (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid

(2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid (PubChem CID 165005716) has the molecular formula C50H68N6O13S2 and a molecular weight of 1025.26 g/mol. Its IUPAC name is (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid.

Molecular Properties

Compound Name(2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid
PubChem CID165005716
Molecular FormulaC50H68N6O13S2
Molecular Weight1025.26 g/mol
Exact Mass1024.43
IUPAC Name(2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid
SMILESCSCC[C@H](CC(=O)c1cccc(CCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCC(=O)C[C@@H](CCCCCC(=O)Cc1ccc(N=C=S)cc1)C(=O)O
InChIInChI=1S/C50H68N6O13S2/c1-71-25-16-39(49(67)51-30-44(59)28-40(50(68)69)7-3-2-4-9-42(57)27-37-10-13-41(14-11-37)52-35-70)29-45(60)38-8-5-6-36(26-38)12-15-43(58)31-53-17-19-54(32-46(61)62)21-23-56(34-48(65)66)24-22-55(20-18-53)33-47(63)64/h5-6,8,10-11,13-14,26,39-40H,2-4,7,9,12,15-25,27-34H2,1H3,(H,51,67)(H,61,62)(H,63,64)(H,65,66)(H,68,69)/t39-,40-/m1/s1
InChIKeyUEFBNOWSMFQYPC-XRSDMRJBSA-N
XLogP3.88
TPSA271.90 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.26
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid?
The IUPAC name of (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid (CID 165005716) is (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid.
What is the SMILES notation for (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid?
The canonical SMILES for (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid is CSCC[C@H](CC(=O)c1cccc(CCC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)c1)C(=O)NCC(=O)C[C@@H](CCCCCC(=O)Cc1ccc(N=C=S)cc1)C(=O)O.
What is the InChIKey of (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid?
The InChIKey is UEFBNOWSMFQYPC-XRSDMRJBSA-N. The full InChI is InChI=1S/C50H68N6O13S2/c1-71-25-16-39(49(67)51-30-44(59)28-40(50(68)69)7-3-2-4-9-42(57)27-37-10-13-41(14-11-37)52-35-70)29-45(60)38-8-5-6-36(26-38)12-15-43(58)31-53-17-19-54(32-46(61)62)21-23-56(34-48(65)66)24-22-55(20-18-53)33-47(63)64/h5-6,8,10-11,13-14,26,39-40H,2-4,7,9,12,15-25,27-34H2,1H3,(H,51,67)(H,61,62)(H,63,64)(H,65,66)(H,68,69)/t39-,40-/m1/s1.
What are the key properties of (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid?
(2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid has a molecular weight of 1025.26 g/mol, XLogP of 3.88, 32 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(4-isothiocyanatophenyl)-2-[3-[[(2S)-2-(2-methylsulfanylethyl)-4-oxo-4-[3-[3-oxo-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butyl]phenyl]butanoyl]amino]-2-oxopropyl]-8-oxononanoic acid is sourced from PubChem (CID 165005716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).