(2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C42H60N10O11S — CID 170000690

About (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 170000690) has the molecular formula C42H60N10O11S and a molecular weight of 913.07 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 170000690
• Molecular Formula: C42H60N10O11S
• Molecular Weight: 913.07 g/mol
• Exact Mass: 912.42
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: CC[C@H](C)[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]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C42H60N10O11S/c1-5-21(3)33(43)37(57)48-28-17-25-24-10-7-8-11-26(24)49-39(25)64-20-29(35(55)47-27(13-14-45-63)40(59)52-19-23(53)16-31(52)42(61)62)46-32(54)18-44-38(58)34(22(4)6-2)50-36(56)30-12-9-15-51(30)41(28)60/h7-8,10-11,21-23,27-31,33-34,49,53H,5-6,9,12-20,43H2,1-4H3,(H,44,58)(H,46,54)(H,47,55)(H,48,57)(H,50,56)(H,61,62)/t21-,22-,23+,27-,28-,29-,30+,31-,33-,34-/m0/s1
• InChIKey: RQPNZUHOYGQYDR-OHZSEYRBSA-N
• XLogP: -0.52
• TPSA: 314.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.07
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 170000690) is (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC[C@H](C)[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]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is RQPNZUHOYGQYDR-OHZSEYRBSA-N. The full InChI is InChI=1S/C42H60N10O11S/c1-5-21(3)33(43)37(57)48-28-17-25-24-10-7-8-11-26(24)49-39(25)64-20-29(35(55)47-27(13-14-45-63)40(59)52-19-23(53)16-31(52)42(61)62)46-32(54)18-44-38(58)34(22(4)6-2)50-36(56)30-12-9-15-51(30)41(28)60/h7-8,10-11,21-23,27-31,33-34,49,53H,5-6,9,12-20,43H2,1-4H3,(H,44,58)(H,46,54)(H,47,55)(H,48,57)(H,50,56)(H,61,62)/t21-,22-,23+,27-,28-,29-,30+,31-,33-,34-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 913.07 g/mol, XLogP of -0.52, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(3S,9R,12S,18R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-12-[(2S)-butan-2-yl]-4,10,13,16-tetraoxo-20-thia-5,11,14,17,22-pentazatetracyclo[19.7.0.05,9.023,28]octacosa-1(21),23,25,27-tetraene-18-carbonyl]amino]-4-nitrosobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170000690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).