N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide

C63H85N9O8 — CID 58264174

IUPACN-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide
SMILESCN[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)N4CCC[C@@H]4c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CCC[C@@H]1c1ccccc1)C1CCCCC1
InChIInChI=1S/C63H85N9O8/c1-40(64-3)57(74)67-55(46-23-13-7-14-24-46)62(79)71-38-42(35-52(71)60(77)69-33-17-27-50(69)43-19-9-5-10-20-43)36-54(73)45-29-31-48(32-30-45)59(76)66-49-37-53(61(78)70-34-18-28-51(70)44-21-11-6-12-22-44)72(39-49)63(80)56(47-25-15-8-16-26-47)68-58(75)41(2)65-4/h5-6,9-12,19-22,29-32,40-42,46-47,49-53,55-56,64-65H,7-8,13-18,23-28,33-39H2,1-4H3,(H,66,76)(H,67,74)(H,68,75)/t40-,41-,42+,49-,50+,51+,52-,53-,55-,56-/m0/s1
InChIKeyBNKLRRLJARQVJO-OGTPYHELSA-N
MW1096.43 g/mol
LogP6.25
Rot. Bonds19

About N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide

N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide (PubChem CID 58264174) has the molecular formula C63H85N9O8 and a molecular weight of 1096.43 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide
PubChem CID58264174
Molecular FormulaC63H85N9O8
Molecular Weight1096.43 g/mol
Exact Mass1095.65
IUPAC NameN-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide
SMILESCN[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)N4CCC[C@@H]4c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CCC[C@@H]1c1ccccc1)C1CCCCC1
InChIInChI=1S/C63H85N9O8/c1-40(64-3)57(74)67-55(46-23-13-7-14-24-46)62(79)71-38-42(35-52(71)60(77)69-33-17-27-50(69)43-19-9-5-10-20-43)36-54(73)45-29-31-48(32-30-45)59(76)66-49-37-53(61(78)70-34-18-28-51(70)44-21-11-6-12-22-44)72(39-49)63(80)56(47-25-15-8-16-26-47)68-58(75)41(2)65-4/h5-6,9-12,19-22,29-32,40-42,46-47,49-53,55-56,64-65H,7-8,13-18,23-28,33-39H2,1-4H3,(H,66,76)(H,67,74)(H,68,75)/t40-,41-,42+,49-,50+,51+,52-,53-,55-,56-/m0/s1
InChIKeyBNKLRRLJARQVJO-OGTPYHELSA-N
XLogP6.25
TPSA209.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.43
LogP ≤ 56.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide?
The IUPAC name of N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide (CID 58264174) is N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide.
What is the SMILES notation for N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide?
The canonical SMILES for N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide 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)N4CCC[C@@H]4c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1C(=O)N1CCC[C@@H]1c1ccccc1)C1CCCCC1.
What is the InChIKey of N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide?
The InChIKey is BNKLRRLJARQVJO-OGTPYHELSA-N. The full InChI is InChI=1S/C63H85N9O8/c1-40(64-3)57(74)67-55(46-23-13-7-14-24-46)62(79)71-38-42(35-52(71)60(77)69-33-17-27-50(69)43-19-9-5-10-20-43)36-54(73)45-29-31-48(32-30-45)59(76)66-49-37-53(61(78)70-34-18-28-51(70)44-21-11-6-12-22-44)72(39-49)63(80)56(47-25-15-8-16-26-47)68-58(75)41(2)65-4/h5-6,9-12,19-22,29-32,40-42,46-47,49-53,55-56,64-65H,7-8,13-18,23-28,33-39H2,1-4H3,(H,66,76)(H,67,74)(H,68,75)/t40-,41-,42+,49-,50+,51+,52-,53-,55-,56-/m0/s1.
What are the key properties of N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide?
N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide has a molecular weight of 1096.43 g/mol, XLogP of 6.25, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetyl]benzamide is sourced from PubChem (CID 58264174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).