benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate

C40H40N6O6 — CID 67400051

IUPACbenzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C40H40N6O6/c47-37(35(21-29-23-43-33-17-9-7-15-31(29)33)45-39(49)51-25-27-11-3-1-4-12-27)41-19-20-42-38(48)36(22-30-24-44-34-18-10-8-16-32(30)34)46-40(50)52-26-28-13-5-2-6-14-28/h1-18,23-24,35-36,43-44H,19-22,25-26H2,(H,41,47)(H,42,48)(H,45,49)(H,46,50)
InChIKeyADBZXBHKOBLGFW-UHFFFAOYSA-N
MW700.80 g/mol
LogP5.26
Rot. Bonds15

About benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate

benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 67400051) has the molecular formula C40H40N6O6 and a molecular weight of 700.80 g/mol. Its IUPAC name is benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
PubChem CID67400051
Molecular FormulaC40H40N6O6
Molecular Weight700.80 g/mol
Exact Mass700.30
IUPAC Namebenzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C40H40N6O6/c47-37(35(21-29-23-43-33-17-9-7-15-31(29)33)45-39(49)51-25-27-11-3-1-4-12-27)41-19-20-42-38(48)36(22-30-24-44-34-18-10-8-16-32(30)34)46-40(50)52-26-28-13-5-2-6-14-28/h1-18,23-24,35-36,43-44H,19-22,25-26H2,(H,41,47)(H,42,48)(H,45,49)(H,46,50)
InChIKeyADBZXBHKOBLGFW-UHFFFAOYSA-N
XLogP5.26
TPSA166.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 55.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
CID 24543714
benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
benzyl N-[(2S)-1-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24550315
benzyl N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24537097
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3257944

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate (CID 67400051) is benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ADBZXBHKOBLGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O6/c47-37(35(21-29-23-43-33-17-9-7-15-31(29)33)45-39(49)51-25-27-11-3-1-4-12-27)41-19-20-42-38(48)36(22-30-24-44-34-18-10-8-16-32(30)34)46-40(50)52-26-28-13-5-2-6-14-28/h1-18,23-24,35-36,43-44H,19-22,25-26H2,(H,41,47)(H,42,48)(H,45,49)(H,46,50).
What are the key properties of benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 700.80 g/mol, XLogP of 5.26, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67400051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).