(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide

C69H81N9O8 — CID 58264204

About (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide (PubChem CID 58264204) has the molecular formula C69H81N9O8 and a molecular weight of 1164.46 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
• PubChem CID: 58264204
• Molecular Formula: C69H81N9O8
• Molecular Weight: 1164.46 g/mol
• Exact Mass: 1163.62
• IUPAC Name: (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NC4c5ccccc5-c5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C1CCCCC1
• InChI: InChI=1S/C69H81N9O8/c1-40(70-3)63(80)73-59(44-19-7-5-8-20-44)68(85)77-38-42(35-56(77)66(83)75-61-52-27-15-11-23-48(52)49-24-12-16-28-53(49)61)36-58(79)43-31-33-46(34-32-43)65(82)72-47-37-57(67(84)76-62-54-29-17-13-25-50(54)51-26-14-18-30-55(51)62)78(39-47)69(86)60(45-21-9-6-10-22-45)74-64(81)41(2)71-4/h11-18,23-34,40-42,44-45,47,56-57,59-62,70-71H,5-10,19-22,35-39H2,1-4H3,(H,72,82)(H,73,80)(H,74,81)(H,75,83)(H,76,84)/t40-,41-,42+,47-,56-,57-,59-,60-/m0/s1
• InChIKey: MBNCYKGPGFZHIN-RUBOITQISA-N
• XLogP: 7.29
• TPSA: 227.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.46
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide (CID 58264204) is (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NC4c5ccccc5-c5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)NC1c2ccccc2-c2ccccc21)C1CCCCC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?

The InChIKey is MBNCYKGPGFZHIN-RUBOITQISA-N. The full InChI is InChI=1S/C69H81N9O8/c1-40(70-3)63(80)73-59(44-19-7-5-8-20-44)68(85)77-38-42(35-56(77)66(83)75-61-52-27-15-11-23-48(52)49-24-12-16-28-53(49)61)36-58(79)43-31-33-46(34-32-43)65(82)72-47-37-57(67(84)76-62-54-29-17-13-25-50(54)51-26-14-18-30-55(51)62)78(39-47)69(86)60(45-21-9-6-10-22-45)74-64(81)41(2)71-4/h11-18,23-34,40-42,44-45,47,56-57,59-62,70-71H,5-10,19-22,35-39H2,1-4H3,(H,72,82)(H,73,80)(H,74,81)(H,75,83)(H,76,84)/t40-,41-,42+,47-,56-,57-,59-,60-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide has a molecular weight of 1164.46 g/mol, XLogP of 7.29, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58264204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).