octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate

C49H64N6O6 — CID 24745026

IUPACoctyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCCCCCCCC)N1c1ccncc1
InChIInChI=1S/C49H64N6O6/c1-3-5-7-9-11-17-29-60-48(58)42(31-35-33-51-40-21-15-13-19-38(35)40)53-46(56)44-23-24-45(55(44)37-25-27-50-28-26-37)47(57)54-43(49(59)61-30-18-12-10-8-6-4-2)32-36-34-52-41-22-16-14-20-39(36)41/h13-16,19-22,25-28,33-34,42-45,51-52H,3-12,17-18,23-24,29-32H2,1-2H3,(H,53,56)(H,54,57)/t42-,43-,44-,45-/m0/s1
InChIKeyHGTRVHNYZINJPH-HRBFTXTFSA-N
MW833.09 g/mol
LogP8.64
Rot. Bonds25

About octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate

octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 24745026) has the molecular formula C49H64N6O6 and a molecular weight of 833.09 g/mol. Its IUPAC name is octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameoctyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate
PubChem CID24745026
Molecular FormulaC49H64N6O6
Molecular Weight833.09 g/mol
Exact Mass832.49
IUPAC Nameoctyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCCCCCCCC)N1c1ccncc1
InChIInChI=1S/C49H64N6O6/c1-3-5-7-9-11-17-29-60-48(58)42(31-35-33-51-40-21-15-13-19-38(35)40)53-46(56)44-23-24-45(55(44)37-25-27-50-28-26-37)47(57)54-43(49(59)61-30-18-12-10-8-6-4-2)32-36-34-52-41-22-16-14-20-39(36)41/h13-16,19-22,25-28,33-34,42-45,51-52H,3-12,17-18,23-24,29-32H2,1-2H3,(H,53,56)(H,54,57)/t42-,43-,44-,45-/m0/s1
InChIKeyHGTRVHNYZINJPH-HRBFTXTFSA-N
XLogP8.64
TPSA158.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.09
LogP ≤ 58.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

Tryptophyltryptophan
CID 88656
CID 146018369
CID 146018369
Cyclo-(L-Trp-L-Trp)
CID 7091706
N-Acetyltryptophyl-N~1~-{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-YL]-1-benzyl-2,3-dihydroxypropyl}valinamide
CID 6102706
L-054522
CID 15965425
Phenylalanyltryptophan
CID 134906
CID 1550278
CID 1550278
AwFwLL-NH2
CID 44576252
Bisindolyl deriv. 21
CID 5327734
wFwLL-NH2
CID 10190715
N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan
CID 16007169
Trp-Trp-Trp
CID 44398561

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate (CID 24745026) is octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate is CCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCCCCCCCC)N1c1ccncc1.
What is the InChIKey of octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is HGTRVHNYZINJPH-HRBFTXTFSA-N. The full InChI is InChI=1S/C49H64N6O6/c1-3-5-7-9-11-17-29-60-48(58)42(31-35-33-51-40-21-15-13-19-38(35)40)53-46(56)44-23-24-45(55(44)37-25-27-50-28-26-37)47(57)54-43(49(59)61-30-18-12-10-8-6-4-2)32-36-34-52-41-22-16-14-20-39(36)41/h13-16,19-22,25-28,33-34,42-45,51-52H,3-12,17-18,23-24,29-32H2,1-2H3,(H,53,56)(H,54,57)/t42-,43-,44-,45-/m0/s1.
What are the key properties of octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate?
octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 833.09 g/mol, XLogP of 8.64, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,5S)-5-[[(2S)-3-(1H-indol-3-yl)-1-octoxy-1-oxopropan-2-yl]carbamoyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 24745026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).