[(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium

C24H44N7O10S+ — CID 156905823

IUPAC[(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C24H43N7O10S/c1-5-12(2)19(23(39)31-20(13(3)33)24(40)41)30-18(36)9-26-16(34)8-28-22(38)15(6-7-42-4)29-17(35)10-27-21(37)14(25)11-32/h12-15,19-20,32-33H,5-11,25H2,1-4H3,(H,26,34)(H,27,37)(H,28,38)(H,29,35)(H,30,36)(H,31,39)(H,40,41)/p+1/t12-,13+,14-,15-,19-,20-/m0/s1
InChIKeyBMXXAPUXLNYEHB-GPNAUICCSA-O
MW622.72 g/mol
LogP-5.34
Rot. Bonds20

About [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium

[(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium (PubChem CID 156905823) has the molecular formula C24H44N7O10S+ and a molecular weight of 622.72 g/mol. Its IUPAC name is [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium
PubChem CID156905823
Molecular FormulaC24H44N7O10S+
Molecular Weight622.72 g/mol
Exact Mass622.29
IUPAC Name[(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C24H43N7O10S/c1-5-12(2)19(23(39)31-20(13(3)33)24(40)41)30-18(36)9-26-16(34)8-28-22(38)15(6-7-42-4)29-17(35)10-27-21(37)14(25)11-32/h12-15,19-20,32-33H,5-11,25H2,1-4H3,(H,26,34)(H,27,37)(H,28,38)(H,29,35)(H,30,36)(H,31,39)(H,40,41)/p+1/t12-,13+,14-,15-,19-,20-/m0/s1
InChIKeyBMXXAPUXLNYEHB-GPNAUICCSA-O
XLogP-5.34
TPSA280.00 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 5-5.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium?
The IUPAC name of [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium (CID 156905823) is [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium is CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]([NH3+])CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium?
The InChIKey is BMXXAPUXLNYEHB-GPNAUICCSA-O. The full InChI is InChI=1S/C24H43N7O10S/c1-5-12(2)19(23(39)31-20(13(3)33)24(40)41)30-18(36)9-26-16(34)8-28-22(38)15(6-7-42-4)29-17(35)10-27-21(37)14(25)11-32/h12-15,19-20,32-33H,5-11,25H2,1-4H3,(H,26,34)(H,27,37)(H,28,38)(H,29,35)(H,30,36)(H,31,39)(H,40,41)/p+1/t12-,13+,14-,15-,19-,20-/m0/s1.
What are the key properties of [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium?
[(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium has a molecular weight of 622.72 g/mol, XLogP of -5.34, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[[(2S)-1-[[2-[[2-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 156905823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).