2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid

C62H64N8O11 — CID 154961315

About 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 154961315) has the molecular formula C62H64N8O11 and a molecular weight of 1097.24 g/mol. Its IUPAC name is 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid
• PubChem CID: 154961315
• Molecular Formula: C62H64N8O11
• Molecular Weight: 1097.24 g/mol
• Exact Mass: 1096.47
• IUPAC Name: 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)CNC(=O)COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
• InChI: InChI=1S/C62H64N8O11/c71-54(64-29-56(73)74)28-63-55(72)34-81-53-23-39(61(79)69-30-45(57(75)65-49-24-41(49)35-13-5-1-6-14-35)46(31-69)58(76)66-50-25-42(50)36-15-7-2-8-16-36)21-22-40(53)62(80)70-32-47(59(77)67-51-26-43(51)37-17-9-3-10-18-37)48(33-70)60(78)68-52-27-44(52)38-19-11-4-12-20-38/h1-23,41-52H,24-34H2,(H,63,72)(H,64,71)(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,73,74)/t41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+/m1/s1
• InChIKey: JEKAAFDBUKRHFI-XVLAHCRKSA-N
• XLogP: 3.45
• TPSA: 261.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.24
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid (CID 154961315) is 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)COc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1.

What is the InChIKey of 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid?

The InChIKey is JEKAAFDBUKRHFI-XVLAHCRKSA-N. The full InChI is InChI=1S/C62H64N8O11/c71-54(64-29-56(73)74)28-63-55(72)34-81-53-23-39(61(79)69-30-45(57(75)65-49-24-41(49)35-13-5-1-6-14-35)46(31-69)58(76)66-50-25-42(50)36-15-7-2-8-16-36)21-22-40(53)62(80)70-32-47(59(77)67-51-26-43(51)37-17-9-3-10-18-37)48(33-70)60(78)68-52-27-44(52)38-19-11-4-12-20-38/h1-23,41-52H,24-34H2,(H,63,72)(H,64,71)(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,73,74)/t41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+/m1/s1.

What are the key properties of 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid?

2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 1097.24 g/mol, XLogP of 3.45, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2,5-bis[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]phenoxy]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 154961315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).