(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

C56H80N6O5 — CID 58540620

IUPAC(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1cn(CCOCCn2cc(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)CC)C3CCCCC3)c3ccccc32)c2ccccc12)C1CCCCC1
InChIInChI=1S/C56H80N6O5/c1-5-39(3)53(63)57-51(41-19-9-7-10-20-41)55(65)61-29-17-23-45(61)35-43-37-59(49-27-15-13-25-47(43)49)31-33-67-34-32-60-38-44(48-26-14-16-28-50(48)60)36-46-24-18-30-62(46)56(66)52(42-21-11-8-12-22-42)58-54(64)40(4)6-2/h13-16,25-28,37-42,45-46,51-52H,5-12,17-24,29-36H2,1-4H3,(H,57,63)(H,58,64)/t39-,40-,45+,46+,51+,52+/m1/s1
InChIKeyUWSGOJNRLNXNOA-QHFFYUSHSA-N
MW917.29 g/mol
LogP9.60
Rot. Bonds20

About (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (PubChem CID 58540620) has the molecular formula C56H80N6O5 and a molecular weight of 917.29 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
PubChem CID58540620
Molecular FormulaC56H80N6O5
Molecular Weight917.29 g/mol
Exact Mass916.62
IUPAC Name(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1cn(CCOCCn2cc(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)CC)C3CCCCC3)c3ccccc32)c2ccccc12)C1CCCCC1
InChIInChI=1S/C56H80N6O5/c1-5-39(3)53(63)57-51(41-19-9-7-10-20-41)55(65)61-29-17-23-45(61)35-43-37-59(49-27-15-13-25-47(43)49)31-33-67-34-32-60-38-44(48-26-14-16-28-50(48)60)36-46-24-18-30-62(46)56(66)52(42-21-11-8-12-22-42)58-54(64)40(4)6-2/h13-16,25-28,37-42,45-46,51-52H,5-12,17-24,29-36H2,1-4H3,(H,57,63)(H,58,64)/t39-,40-,45+,46+,51+,52+/m1/s1
InChIKeyUWSGOJNRLNXNOA-QHFFYUSHSA-N
XLogP9.60
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.29
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide with MolForge

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Related Compounds

Gramicidin A
CID 16132269
Gramicidina
CID 16130140
Gramicidin D
CID 45267103
Murepavadin
CID 91824766
Gramicidin
CID 16170150
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
Pmx-205
CID 6918845
Pmx-53
CID 6918468
GR 94800
CID 5487475
N-Acetyltryptophyl-N~1~-{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-YL]-1-benzyl-2,3-dihydroxypropyl}valinamide
CID 6102706
cyclo(Pro-Phe-D-Trp-Lys-Thr-Phe)
CID 9918828
c[L-Ala-D-pro-L-Phe-D-trp]
CID 44583393

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (CID 58540620) is (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1cn(CCOCCn2cc(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)CC)C3CCCCC3)c3ccccc32)c2ccccc12)C1CCCCC1.
What is the InChIKey of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The InChIKey is UWSGOJNRLNXNOA-QHFFYUSHSA-N. The full InChI is InChI=1S/C56H80N6O5/c1-5-39(3)53(63)57-51(41-19-9-7-10-20-41)55(65)61-29-17-23-45(61)35-43-37-59(49-27-15-13-25-47(43)49)31-33-67-34-32-60-38-44(48-26-14-16-28-50(48)60)36-46-24-18-30-62(46)56(66)52(42-21-11-8-12-22-42)58-54(64)40(4)6-2/h13-16,25-28,37-42,45-46,51-52H,5-12,17-24,29-36H2,1-4H3,(H,57,63)(H,58,64)/t39-,40-,45+,46+,51+,52+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 917.29 g/mol, XLogP of 9.60, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 58540620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).