(2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium

C49H98N12O11SY-2 — CID 172942420

About (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium

(2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium (PubChem CID 172942420) has the molecular formula C49H98N12O11SY-2 and a molecular weight of 1152.37 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium
• PubChem CID: 172942420
• Molecular Formula: C49H98N12O11SY-2
• Molecular Weight: 1152.37 g/mol
• Exact Mass: 1151.63
• IUPAC Name: (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium
• SMILES: C/C(=N\O)C(C)(C)NCCCNC(C)(C)/C(CCC(=O)O)=N/O.C/C(=N\O)C(C)(C)NCCCNC(C)(C)/[C-]=N/O.CC(=O)NCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN(C)C)C(=O)C(C)(C)C.[CH2-]C(C)(C)C.[Y]
• InChI: InChI=1S/C17H32N4O5S.C15H30N4O4.C12H25N4O2.C5H11.Y/c1-11(23)18-10-27-9-13(15(25)17(2,3)4)20-16(26)12(8-22)19-14(24)7-21(5)6;1-11(18-22)14(2,3)16-9-6-10-17-15(4,5)12(19-23)7-8-13(20)21;1-10(16-18)12(4,5)14-8-6-7-13-11(2,3)9-15-17;1-5(2,3)4;/h12-13,22H,7-10H2,1-6H3,(H,18,23)(H,19,24)(H,20,26);16-17,22-23H,6-10H2,1-5H3,(H,20,21);13-14,17-18H,6-8H2,1-5H3;1H2,2-4H3;/q;;2*-1;/b;18-11+,19-12+;16-10+;;/t12-,13-;;;;/m0..../s1
• InChIKey: XOKDEXGNWMZTPC-AWRHWXNYSA-N
• XLogP: 3.77
• TPSA: 343.62 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.37
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium?

The IUPAC name of (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium (CID 172942420) is (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium.

What is the SMILES notation for (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium?

The canonical SMILES for (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium is C/C(=N\O)C(C)(C)NCCCNC(C)(C)/C(CCC(=O)O)=N/O.C/C(=N\O)C(C)(C)NCCCNC(C)(C)/[C-]=N/O.CC(=O)NCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN(C)C)C(=O)C(C)(C)C.[CH2-]C(C)(C)C.[Y].

What is the InChIKey of (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium?

The InChIKey is XOKDEXGNWMZTPC-AWRHWXNYSA-N. The full InChI is InChI=1S/C17H32N4O5S.C15H30N4O4.C12H25N4O2.C5H11.Y/c1-11(23)18-10-27-9-13(15(25)17(2,3)4)20-16(26)12(8-22)19-14(24)7-21(5)6;1-11(18-22)14(2,3)16-9-6-10-17-15(4,5)12(19-23)7-8-13(20)21;1-10(16-18)12(4,5)14-8-6-7-13-11(2,3)9-15-17;1-5(2,3)4;/h12-13,22H,7-10H2,1-6H3,(H,18,23)(H,19,24)(H,20,26);16-17,22-23H,6-10H2,1-5H3,(H,20,21);13-14,17-18H,6-8H2,1-5H3;1H2,2-4H3;/q;;2*-1;/b;18-11+,19-12+;16-10+;;/t12-,13-;;;;/m0..../s1.

What are the key properties of (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium?

(2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium has a molecular weight of 1152.37 g/mol, XLogP of 3.77, 30 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-(acetamidomethylsulfanyl)-4,4-dimethyl-3-oxopentan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanamide;(4E)-4-hydroxyimino-5-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-5-methylhexanoic acid;N-[2-[3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propylamino]-2-methylpropylidene]hydroxylamine;2-methanidyl-2-methylpropane;yttrium is sourced from PubChem (CID 172942420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).