2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C29H48N8O9S — CID 154988276

IUPAC2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CC2)cc1)C(N)=O
InChIInChI=1S/C29H48N8O9S/c1-47-15-6-23(28(30)45)33-29(46)32-22-4-2-21(3-5-22)16-31-24(38)17-34-7-9-35(18-25(39)40)11-13-37(20-27(43)44)14-12-36(10-8-34)19-26(41)42/h2-5,23,25,39-40H,6-20H2,1H3,(H2,30,45)(H,31,38)(H,41,42)(H,43,44)(H2,32,33,46)/t23-/m0/s1
InChIKeyJGRCPKMFBKKLIN-QHCPKHFHSA-N
MW684.82 g/mol
LogP-2.27
Rot. Bonds16

About 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 154988276) has the molecular formula C29H48N8O9S and a molecular weight of 684.82 g/mol. Its IUPAC name is 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID154988276
Molecular FormulaC29H48N8O9S
Molecular Weight684.82 g/mol
Exact Mass684.33
IUPAC Name2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CC2)cc1)C(N)=O
InChIInChI=1S/C29H48N8O9S/c1-47-15-6-23(28(30)45)33-29(46)32-22-4-2-21(3-5-22)16-31-24(38)17-34-7-9-35(18-25(39)40)11-13-37(20-27(43)44)14-12-36(10-8-34)19-26(41)42/h2-5,23,25,39-40H,6-20H2,1H3,(H2,30,45)(H,31,38)(H,41,42)(H,43,44)(H2,32,33,46)/t23-/m0/s1
InChIKeyJGRCPKMFBKKLIN-QHCPKHFHSA-N
XLogP-2.27
TPSA241.34 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 5-2.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 164991097
tert-butyl 2-[4-[2-[[4-[[(3S,6S,7S)-6-(2-aminoethylcarbamoyl)-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 165030167
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[(4S)-1-(diaminomethylideneamino)-8-(3-methyl-2,5-dioxopyrrolidin-1-yl)-5-oxooctan-4-yl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 164983891
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[2-[3-(4-iminopentylsulfanyl)-2,5-dioxocyclopentyl]ethylcarbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 165052356
CID 165022819
CID 165022819
2-[4,7-bis(carboxymethyl)-10-[2-[[4-(methylaminooxymethyl)phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126714170
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796
2-[10-[2-[[4-[[(3S,6S,7S)-7-azido-6-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethylcarbamoyl]-1-methylsulfanyl-4-oxooctan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
CID 164962701
2-[4-[2-[[2-[[2-[[2-[[1-amino-1-oxo-3-[4-(pentylcarbamothioylamino)phenyl]propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10418413
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
N-benzyl-2-[4,7-bis(2-hydroxypropyl)-1,4,7-triazonan-1-yl]acetamide
CID 163526789
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 154988276) is 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CC2)cc1)C(N)=O.
What is the InChIKey of 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is JGRCPKMFBKKLIN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H48N8O9S/c1-47-15-6-23(28(30)45)33-29(46)32-22-4-2-21(3-5-22)16-31-24(38)17-34-7-9-35(18-25(39)40)11-13-37(20-27(43)44)14-12-36(10-8-34)19-26(41)42/h2-5,23,25,39-40H,6-20H2,1H3,(H2,30,45)(H,31,38)(H,41,42)(H,43,44)(H2,32,33,46)/t23-/m0/s1.
What are the key properties of 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 684.82 g/mol, XLogP of -2.27, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[[4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-4-(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 154988276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).