N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

C67H89N9O10 — CID 88927116

IUPACN-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](O)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C67H89N9O10/c1-44(2)61(81)71-60(51-23-15-8-16-24-51)67(86)76-40-36-56(78)65(76)75(38-34-47-19-11-6-12-20-47)58(80)42-70-64(84)53-31-27-49(28-32-53)48-25-29-52(30-26-48)63(83)69-41-57(79)73(37-33-46-17-9-5-10-18-46)43-54-55(77)35-39-74(54)66(85)59(50-21-13-7-14-22-50)72-62(82)45(3)68-4/h5-6,9-12,17-20,25-32,44-45,50-51,54-56,59-60,65,68,77-78H,7-8,13-16,21-24,33-43H2,1-4H3,(H,69,83)(H,70,84)(H,71,81)(H,72,82)/t45-,54+,55-,56-,59-,60-,65?/m0/s1
InChIKeyWOWHRVXEVJIBHS-VVGILTFPSA-N
MW1180.50 g/mol
LogP5.23
Rot. Bonds25

About N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (PubChem CID 88927116) has the molecular formula C67H89N9O10 and a molecular weight of 1180.50 g/mol. Its IUPAC name is N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
PubChem CID88927116
Molecular FormulaC67H89N9O10
Molecular Weight1180.50 g/mol
Exact Mass1179.67
IUPAC NameN-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](O)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C67H89N9O10/c1-44(2)61(81)71-60(51-23-15-8-16-24-51)67(86)76-40-36-56(78)65(76)75(38-34-47-19-11-6-12-20-47)58(80)42-70-64(84)53-31-27-49(28-32-53)48-25-29-52(30-26-48)63(83)69-41-57(79)73(37-33-46-17-9-5-10-18-46)43-54-55(77)35-39-74(54)66(85)59(50-21-13-7-14-22-50)72-62(82)45(3)68-4/h5-6,9-12,17-20,25-32,44-45,50-51,54-56,59-60,65,68,77-78H,7-8,13-16,21-24,33-43H2,1-4H3,(H,69,83)(H,70,84)(H,71,81)(H,72,82)/t45-,54+,55-,56-,59-,60-,65?/m0/s1
InChIKeyWOWHRVXEVJIBHS-VVGILTFPSA-N
XLogP5.23
TPSA250.13 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001180.50
LogP ≤ 55.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (CID 88927116) is N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](O)[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](O)CCN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The InChIKey is WOWHRVXEVJIBHS-VVGILTFPSA-N. The full InChI is InChI=1S/C67H89N9O10/c1-44(2)61(81)71-60(51-23-15-8-16-24-51)67(86)76-40-36-56(78)65(76)75(38-34-47-19-11-6-12-20-47)58(80)42-70-64(84)53-31-27-49(28-32-53)48-25-29-52(30-26-48)63(83)69-41-57(79)73(37-33-46-17-9-5-10-18-46)43-54-55(77)35-39-74(54)66(85)59(50-21-13-7-14-22-50)72-62(82)45(3)68-4/h5-6,9-12,17-20,25-32,44-45,50-51,54-56,59-60,65,68,77-78H,7-8,13-16,21-24,33-43H2,1-4H3,(H,69,83)(H,70,84)(H,71,81)(H,72,82)/t45-,54+,55-,56-,59-,60-,65?/m0/s1.
What are the key properties of N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide has a molecular weight of 1180.50 g/mol, XLogP of 5.23, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-hydroxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-3-hydroxypyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 88927116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).