(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C50H66F4N8O4 — CID 139403589

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)[nH]c2cc(F)ccc12)C1CCCCC1
InChIInChI=1S/C50H66F4N8O4/c1-27(55-3)47(63)59-43(29-11-7-5-8-12-29)49(65)61-25-33(53)19-35(61)23-39-37-17-15-31(51)21-41(37)57-45(39)46-40(38-18-16-32(52)22-42(38)58-46)24-36-20-34(54)26-62(36)50(66)44(30-13-9-6-10-14-30)60-48(64)28(2)56-4/h15-18,21-22,27-30,33-36,43-44,55-58H,5-14,19-20,23-26H2,1-4H3,(H,59,63)(H,60,64)/t27-,28-,33-,34-,35-,36-,43-,44-/m0/s1
InChIKeyFWOZAKJAPQRYIF-URBBAZDXSA-N
MW919.12 g/mol
LogP6.90
Rot. Bonds15

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 139403589) has the molecular formula C50H66F4N8O4 and a molecular weight of 919.12 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID139403589
Molecular FormulaC50H66F4N8O4
Molecular Weight919.12 g/mol
Exact Mass918.51
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)[nH]c2cc(F)ccc12)C1CCCCC1
InChIInChI=1S/C50H66F4N8O4/c1-27(55-3)47(63)59-43(29-11-7-5-8-12-29)49(65)61-25-33(53)19-35(61)23-39-37-17-15-31(51)21-41(37)57-45(39)46-40(38-18-16-32(52)22-42(38)58-46)24-36-20-34(54)26-62(36)50(66)44(30-13-9-6-10-14-30)60-48(64)28(2)56-4/h15-18,21-22,27-30,33-36,43-44,55-58H,5-14,19-20,23-26H2,1-4H3,(H,59,63)(H,60,64)/t27-,28-,33-,34-,35-,36-,43-,44-/m0/s1
InChIKeyFWOZAKJAPQRYIF-URBBAZDXSA-N
XLogP6.90
TPSA154.46 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.12
LogP ≤ 56.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 139403589) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)[nH]c2cc(F)ccc12)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is FWOZAKJAPQRYIF-URBBAZDXSA-N. The full InChI is InChI=1S/C50H66F4N8O4/c1-27(55-3)47(63)59-43(29-11-7-5-8-12-29)49(65)61-25-33(53)19-35(61)23-39-37-17-15-31(51)21-41(37)57-45(39)46-40(38-18-16-32(52)22-42(38)58-46)24-36-20-34(54)26-62(36)50(66)44(30-13-9-6-10-14-30)60-48(64)28(2)56-4/h15-18,21-22,27-30,33-36,43-44,55-58H,5-14,19-20,23-26H2,1-4H3,(H,59,63)(H,60,64)/t27-,28-,33-,34-,35-,36-,43-,44-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 919.12 g/mol, XLogP of 6.90, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 139403589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).