2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid

C30H54N8O12S4 — CID 134836432

IUPAC2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid
SMILESCN[C@@H](CSSC[C@H](NC)C(=O)N(C)[C@@H](CSC)C(=O)OC[C@@H](NC)C(=O)NCC(=O)O)C(=O)N(C)[C@@H](CSC)C(=O)OC[C@@H](NC)C(=O)NCC(=O)O
InChIInChI=1S/C30H54N8O12S4/c1-31-17(25(43)35-9-23(39)40)11-49-29(47)21(15-51-7)37(5)27(45)19(33-3)13-53-54-14-20(34-4)28(46)38(6)22(16-52-8)30(48)50-12-18(32-2)26(44)36-10-24(41)42/h17-22,31-34H,9-16H2,1-8H3,(H,35,43)(H,36,44)(H,39,40)(H,41,42)/t17-,18-,19+,20+,21+,22+/m1/s1
InChIKeyPYLBBADWBLTXGR-PQQZDNAISA-N
MW847.07 g/mol
LogP-3.41
Rot. Bonds29

About 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid

2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid (PubChem CID 134836432) has the molecular formula C30H54N8O12S4 and a molecular weight of 847.07 g/mol. Its IUPAC name is 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid
PubChem CID134836432
Molecular FormulaC30H54N8O12S4
Molecular Weight847.07 g/mol
Exact Mass846.27
IUPAC Name2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid
SMILESCN[C@@H](CSSC[C@H](NC)C(=O)N(C)[C@@H](CSC)C(=O)OC[C@@H](NC)C(=O)NCC(=O)O)C(=O)N(C)[C@@H](CSC)C(=O)OC[C@@H](NC)C(=O)NCC(=O)O
InChIInChI=1S/C30H54N8O12S4/c1-31-17(25(43)35-9-23(39)40)11-49-29(47)21(15-51-7)37(5)27(45)19(33-3)13-53-54-14-20(34-4)28(46)38(6)22(16-52-8)30(48)50-12-18(32-2)26(44)36-10-24(41)42/h17-22,31-34H,9-16H2,1-8H3,(H,35,43)(H,36,44)(H,39,40)(H,41,42)/t17-,18-,19+,20+,21+,22+/m1/s1
InChIKeyPYLBBADWBLTXGR-PQQZDNAISA-N
XLogP-3.41
TPSA274.14 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 5-3.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid (CID 134836432) is 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid is CN[C@@H](CSSC[C@H](NC)C(=O)N(C)[C@@H](CSC)C(=O)OC[C@@H](NC)C(=O)NCC(=O)O)C(=O)N(C)[C@@H](CSC)C(=O)OC[C@@H](NC)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid?
The InChIKey is PYLBBADWBLTXGR-PQQZDNAISA-N. The full InChI is InChI=1S/C30H54N8O12S4/c1-31-17(25(43)35-9-23(39)40)11-49-29(47)21(15-51-7)37(5)27(45)19(33-3)13-53-54-14-20(34-4)28(46)38(6)22(16-52-8)30(48)50-12-18(32-2)26(44)36-10-24(41)42/h17-22,31-34H,9-16H2,1-8H3,(H,35,43)(H,36,44)(H,39,40)(H,41,42)/t17-,18-,19+,20+,21+,22+/m1/s1.
What are the key properties of 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid?
2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid has a molecular weight of 847.07 g/mol, XLogP of -3.41, 29 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-[(2R)-2-[[(2R)-3-[[(2R)-3-[[(2R)-1-[(2R)-3-(carboxymethylamino)-2-(methylamino)-3-oxopropoxy]-3-methylsulfanyl-1-oxopropan-2-yl]-methylamino]-2-(methylamino)-3-oxopropyl]disulfanyl]-2-(methylamino)propanoyl]-methylamino]-3-methylsulfanylpropanoyl]oxy-2-(methylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 134836432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).