(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C54H78N8O5 — CID 45381621

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[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)NC)C3CCCCC3)c3ccccc32)c2ccccc12)C1CCCCC1
InChIInChI=1S/C54H78N8O5/c1-37(55-3)51(63)57-49(39-17-7-5-8-18-39)53(65)61-27-15-21-43(61)33-41-35-59(47-25-13-11-23-45(41)47)29-31-67-32-30-60-36-42(46-24-12-14-26-48(46)60)34-44-22-16-28-62(44)54(66)50(40-19-9-6-10-20-40)58-52(64)38(2)56-4/h11-14,23-26,35-40,43-44,49-50,55-56H,5-10,15-22,27-34H2,1-4H3,(H,57,63)(H,58,64)/t37-,38-,43-,44-,49-,50-/m0/s1
InChIKeyRUUAHDUIDQTUQL-PXDZODNVSA-N
MW919.27 g/mol
LogP6.73
Rot. Bonds20

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 45381621) has the molecular formula C54H78N8O5 and a molecular weight of 919.27 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID45381621
Molecular FormulaC54H78N8O5
Molecular Weight919.27 g/mol
Exact Mass918.61
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[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)NC)C3CCCCC3)c3ccccc32)c2ccccc12)C1CCCCC1
InChIInChI=1S/C54H78N8O5/c1-37(55-3)51(63)57-49(39-17-7-5-8-18-39)53(65)61-27-15-21-43(61)33-41-35-59(47-25-13-11-23-45(41)47)29-31-67-32-30-60-36-42(46-24-12-14-26-48(46)60)34-44-22-16-28-62(44)54(66)50(40-19-9-6-10-20-40)58-52(64)38(2)56-4/h11-14,23-26,35-40,43-44,49-50,55-56H,5-10,15-22,27-34H2,1-4H3,(H,57,63)(H,58,64)/t37-,38-,43-,44-,49-,50-/m0/s1
InChIKeyRUUAHDUIDQTUQL-PXDZODNVSA-N
XLogP6.73
TPSA141.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.27
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-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-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 45381621) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[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)NC)C3CCCCC3)c3ccccc32)c2ccccc12)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is RUUAHDUIDQTUQL-PXDZODNVSA-N. The full InChI is InChI=1S/C54H78N8O5/c1-37(55-3)51(63)57-49(39-17-7-5-8-18-39)53(65)61-27-15-21-43(61)33-41-35-59(47-25-13-11-23-45(41)47)29-31-67-32-30-60-36-42(46-24-12-14-26-48(46)60)34-44-22-16-28-62(44)54(66)50(40-19-9-6-10-20-40)58-52(64)38(2)56-4/h11-14,23-26,35-40,43-44,49-50,55-56H,5-10,15-22,27-34H2,1-4H3,(H,57,63)(H,58,64)/t37-,38-,43-,44-,49-,50-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 919.27 g/mol, XLogP of 6.73, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[2-[2-[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]indol-1-yl]ethoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 45381621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).