2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid

C43H76N6O10S — CID 167159750

About 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid

2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid (PubChem CID 167159750) has the molecular formula C43H76N6O10S and a molecular weight of 869.18 g/mol. Its IUPAC name is 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid
• PubChem CID: 167159750
• Molecular Formula: C43H76N6O10S
• Molecular Weight: 869.18 g/mol
• Exact Mass: 868.53
• IUPAC Name: 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CC=CCC1)C(=O)NCCS(=O)(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CC)C(C)C
• InChI: InChI=1S/C43H76N6O10S/c1-13-29(7)38(48(10)43(54)36(27(3)4)46-42(53)37(28(5)6)47(9)14-2)34(58-11)26-35(50)49-23-18-21-33(49)39(59-12)30(8)40(51)45-32(25-31-19-16-15-17-20-31)41(52)44-22-24-60(55,56)57/h15-16,19,27-30,32-34,36-39H,13-14,17-18,20-26H2,1-12H3,(H,44,52)(H,45,51)(H,46,53)(H,55,56,57)/t29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1
• InChIKey: XYIKFOVMJPFCSC-LMPBRMKVSA-N
• XLogP: 3.18
• TPSA: 203.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	869.18
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid (CID 167159750) is 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CC=CCC1)C(=O)NCCS(=O)(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CC)C(C)C.

What is the InChIKey of 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid?

The InChIKey is XYIKFOVMJPFCSC-LMPBRMKVSA-N. The full InChI is InChI=1S/C43H76N6O10S/c1-13-29(7)38(48(10)43(54)36(27(3)4)46-42(53)37(28(5)6)47(9)14-2)34(58-11)26-35(50)49-23-18-21-33(49)39(59-12)30(8)40(51)45-32(25-31-19-16-15-17-20-31)41(52)44-22-24-60(55,56)57/h15-16,19,27-30,32-34,36-39H,13-14,17-18,20-26H2,1-12H3,(H,44,52)(H,45,51)(H,46,53)(H,55,56,57)/t29-,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1.

What are the key properties of 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid?

2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid has a molecular weight of 869.18 g/mol, XLogP of 3.18, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-cyclohexa-1,3-dien-1-yl-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[ethyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]propanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 167159750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).