(2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C38H54N10O13S — CID 170000971

About (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 170000971) has the molecular formula C38H54N10O13S and a molecular weight of 890.97 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 170000971
• Molecular Formula: C38H54N10O13S
• Molecular Weight: 890.97 g/mol
• Exact Mass: 890.36
• IUPAC Name: (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)[C@@H](O)CO)Cc2c([nH]c3ccccc23)S[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C38H54N10O13S/c1-4-16(2)30-33(57)42-13-28(54)47-36(34(58)44-23(11-26(39)52)37(59)48-14-18(50)9-24(48)38(60)61)62-35-20(19-7-5-6-8-21(19)45-35)10-22(31(55)41-12-27(53)46-30)43-32(56)29(40)17(3)25(51)15-49/h5-8,16-18,22-25,29-30,36,45,49-51H,4,9-15,40H2,1-3H3,(H2,39,52)(H,41,55)(H,42,57)(H,43,56)(H,44,58)(H,46,53)(H,47,54)(H,60,61)/t16-,17-,18+,22-,23-,24-,25-,29-,30-,36-/m0/s1
• InChIKey: HQWMTFZLXZCRTJ-RRWCLLPRSA-N
• XLogP: -4.77
• TPSA: 377.80 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.97
LogP ≤ 5	-4.77
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 170000971) is (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)[C@@H](O)CO)Cc2c([nH]c3ccccc23)S[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC1=O.

What is the InChIKey of (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is HQWMTFZLXZCRTJ-RRWCLLPRSA-N. The full InChI is InChI=1S/C38H54N10O13S/c1-4-16(2)30-33(57)42-13-28(54)47-36(34(58)44-23(11-26(39)52)37(59)48-14-18(50)9-24(48)38(60)61)62-35-20(19-7-5-6-8-21(19)45-35)10-22(31(55)41-12-27(53)46-30)43-32(56)29(40)17(3)25(51)15-49/h5-8,16-18,22-25,29-30,36,45,49-51H,4,9-15,40H2,1-3H3,(H2,39,52)(H,41,55)(H,42,57)(H,43,56)(H,44,58)(H,46,53)(H,47,54)(H,60,61)/t16-,17-,18+,22-,23-,24-,25-,29-,30-,36-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 890.97 g/mol, XLogP of -4.77, 13 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-4-amino-2-[[(3S,9S,15S)-15-[[(2S,3R,4R)-2-amino-4,5-dihydroxy-3-methylpentanoyl]amino]-9-[(2S)-butan-2-yl]-5,8,11,14-tetraoxo-2-thia-4,7,10,13,24-pentazatricyclo[15.7.0.018,23]tetracosa-1(17),18,20,22-tetraene-3-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170000971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).