(2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C42H54N10O13S — CID 170000749

About (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 170000749) has the molecular formula C42H54N10O13S and a molecular weight of 939.02 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 170000749
• Molecular Formula: C42H54N10O13S
• Molecular Weight: 939.02 g/mol
• Exact Mass: 938.36
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: C[C@@H](C(O)CO)[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)N[C@@H](CCN=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
• InChI: InChI=1S/C42H54N10O13S/c1-21(32(55)19-53)35(43)39(61)50-29-15-25-24-9-5-6-10-26(24)51-40(25)66-20-30(38(60)49-27(11-12-46-65)41(62)52-18-23(54)14-31(52)42(63)64)48-34(57)17-44-36(58)28(13-22-7-3-2-4-8-22)47-33(56)16-45-37(29)59/h2-10,21,23,27-32,35,51,53-55H,11-20,43H2,1H3,(H,44,58)(H,45,59)(H,47,56)(H,48,57)(H,49,60)(H,50,61)(H,63,64)/t21-,23+,27-,28-,29-,30-,31-,32?,35-/m0/s1
• InChIKey: JDAJLKXVRCJLAX-LWATXODASA-N
• XLogP: -3.25
• TPSA: 364.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.02
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 170000749) is (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is C[C@@H](C(O)CO)[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)N[C@@H](CCN=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is JDAJLKXVRCJLAX-LWATXODASA-N. The full InChI is InChI=1S/C42H54N10O13S/c1-21(32(55)19-53)35(43)39(61)50-29-15-25-24-9-5-6-10-26(24)51-40(25)66-20-30(38(60)49-27(11-12-46-65)41(62)52-18-23(54)14-31(52)42(63)64)48-34(57)17-44-36(58)28(13-22-7-3-2-4-8-22)47-33(56)16-45-37(29)59/h2-10,21,23,27-32,35,51,53-55H,11-20,43H2,1H3,(H,44,58)(H,45,59)(H,47,56)(H,48,57)(H,49,60)(H,50,61)(H,63,64)/t21-,23+,27-,28-,29-,30-,31-,32?,35-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 939.02 g/mol, XLogP of -3.25, 14 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(4R,10S,16S)-16-[[(2S,3R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-10-benzyl-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19,21,23-tetraene-4-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170000749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).