bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide)

C68H101N25O44S6 — CID 158957221

IUPACbis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide)
SMILESCC(=O)C(N)CCC(=O)C[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)NCC(=O)O.CC(=O)N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(C)=O.CC(=O)N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(C)=O.CC(=O)[C@@H](N)CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.CC(=O)[C@@H](N)CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.C[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)NCC(=O)O
InChIInChI=1S/C17H25N5O10S.C11H16N4O8S.2C11H16N4O7S.2C9H14N4O6S/c1-10(23)13(18)3-2-12(24)4-11(16(28)19-5-15(26)27)6-33-7-14(25)20-8-17(9-20,21(29)30)22(31)32;1-7(10(19)12-2-9(17)18)3-24-4-8(16)13-5-11(6-13,14(20)21)15(22)23;2*1-7(16)9(12-8(2)17)3-23-4-10(18)13-5-11(6-13,14(19)20)15(21)22;2*1-6(14)7(10)2-20-3-8(15)11-4-9(5-11,12(16)17)13(18)19/h11,13H,2-9,18H2,1H3,(H,19,28)(H,26,27);7H,2-6H2,1H3,(H,12,19)(H,17,18);2*9H,3-6H2,1-2H3,(H,12,17);2*7H,2-5,10H2,1H3/t11-,13?;7-;2*9-;2*7-/m000000/s1
InChIKeyJMDSSOAPXKSFRL-ZWRLCYCGSA-N
MW2165.09 g/mol
LogP-7.80
Rot. Bonds54

About bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide)

bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide) (PubChem CID 158957221) has the molecular formula C68H101N25O44S6 and a molecular weight of 2165.09 g/mol. Its IUPAC name is bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide).

Molecular Properties

Compound Namebis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide)
PubChem CID158957221
Molecular FormulaC68H101N25O44S6
Molecular Weight2165.09 g/mol
Exact Mass2163.48
IUPAC Namebis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide)
SMILESCC(=O)C(N)CCC(=O)C[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)NCC(=O)O.CC(=O)N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(C)=O.CC(=O)N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(C)=O.CC(=O)[C@@H](N)CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.CC(=O)[C@@H](N)CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.C[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)NCC(=O)O
InChIInChI=1S/C17H25N5O10S.C11H16N4O8S.2C11H16N4O7S.2C9H14N4O6S/c1-10(23)13(18)3-2-12(24)4-11(16(28)19-5-15(26)27)6-33-7-14(25)20-8-17(9-20,21(29)30)22(31)32;1-7(10(19)12-2-9(17)18)3-24-4-8(16)13-5-11(6-13,14(20)21)15(22)23;2*1-7(16)9(12-8(2)17)3-23-4-10(18)13-5-11(6-13,14(19)20)15(21)22;2*1-6(14)7(10)2-20-3-8(15)11-4-9(5-11,12(16)17)13(18)19/h11,13H,2-9,18H2,1H3,(H,19,28)(H,26,27);7H,2-6H2,1H3,(H,12,19)(H,17,18);2*9H,3-6H2,1-2H3,(H,12,17);2*7H,2-5,10H2,1H3/t11-,13?;7-;2*9-;2*7-/m000000/s1
InChIKeyJMDSSOAPXKSFRL-ZWRLCYCGSA-N
XLogP-7.80
TPSA1011.02 Ų
H-Bond Donors9
H-Bond Acceptors51
Rotatable Bonds54
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002165.09
LogP ≤ 5-7.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfinylbutan-2-one);(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfinylmethyl]-4,8-dioxononanoic acid;2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfinylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfinyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfinyl-3-oxobutan-2-yl]acetamide)
CID 161442270
methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate
CID 78107131
2-amino-8-(carboxymethylamino)-7-(diethylcarbamoylsulfanylmethyl)-5,8-dioxooctanoic acid
CID 165014456
2-[[(2R,7S)-7-amino-7-carboxy-2-[(3-carboxy-1-methoxy-1-oxopropan-2-yl)sulfanylmethyl]-4-oxoheptanoyl]amino]acetate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoate;3-[(2R,7S)-7-amino-2-(carboxymethylcarbamoyl)-4,8-dioxononyl]sulfanyl-4-methoxy-4-oxobutanoic acid;methane;molecular hydrogen
CID 159121151
2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10157384
(2R,7S)-7-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-2-[[(2S)-2-aminopropanoyl]amino]-8-[[(1R)-1-carboxyethyl]amino]-5,8-dioxooctanoic acid
CID 160535607
2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid
CID 142329703
(2R)-2-amino-5-[[(2S)-3-[[(2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 131700593
2-amino-5-[[3-[[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18755504
(2S)-2-amino-5-[[(2R)-3-[2-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanylethylsulfanyl]ethylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 122377214
(2S)-2-amino-5-[[(2R)-3-[2-[[(4S)-4-amino-5-(ethylamino)-5-oxopentyl]amino]-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 89037466
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2-hydroxypropylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 71749307

Frequently Asked Questions

What is the IUPAC name of bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide)?
The IUPAC name of bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide) (CID 158957221) is bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide).
What is the SMILES notation for bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide)?
The canonical SMILES for bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide) is CC(=O)C(N)CCC(=O)C[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)NCC(=O)O.CC(=O)N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(C)=O.CC(=O)N[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(C)=O.CC(=O)[C@@H](N)CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.CC(=O)[C@@H](N)CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1.C[C@@H](CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)C(=O)NCC(=O)O.
What is the InChIKey of bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide)?
The InChIKey is JMDSSOAPXKSFRL-ZWRLCYCGSA-N. The full InChI is InChI=1S/C17H25N5O10S.C11H16N4O8S.2C11H16N4O7S.2C9H14N4O6S/c1-10(23)13(18)3-2-12(24)4-11(16(28)19-5-15(26)27)6-33-7-14(25)20-8-17(9-20,21(29)30)22(31)32;1-7(10(19)12-2-9(17)18)3-24-4-8(16)13-5-11(6-13,14(20)21)15(22)23;2*1-7(16)9(12-8(2)17)3-23-4-10(18)13-5-11(6-13,14(19)20)15(21)22;2*1-6(14)7(10)2-20-3-8(15)11-4-9(5-11,12(16)17)13(18)19/h11,13H,2-9,18H2,1H3,(H,19,28)(H,26,27);7H,2-6H2,1H3,(H,12,19)(H,17,18);2*9H,3-6H2,1-2H3,(H,12,17);2*7H,2-5,10H2,1H3/t11-,13?;7-;2*9-;2*7-/m000000/s1.
What are the key properties of bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide)?
bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide) has a molecular weight of 2165.09 g/mol, XLogP of -7.80, 54 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-3-amino-4-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylbutan-2-one);2-[[(2R)-7-amino-2-[[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylmethyl]-4,8-dioxononanoyl]amino]acetic acid;2-[[(2R)-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-2-methylpropanoyl]amino]acetic acid;bis(N-[(2R)-1-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanyl-3-oxobutan-2-yl]acetamide) is sourced from PubChem (CID 158957221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).