(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide

C50H60N6O6 — CID 166611764

IUPAC(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCc1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C50H60N6O6/c1-31(2)45(55-43(57)25-23-35-29-51-39-21-13-11-19-37(35)39)49(61)53-41(27-33-15-7-5-8-16-33)47(59)48(60)42(28-34-17-9-6-10-18-34)54-50(62)46(32(3)4)56-44(58)26-24-36-30-52-40-22-14-12-20-38(36)40/h5-22,29-32,41-42,45-48,51-52,59-60H,23-28H2,1-4H3,(H,53,61)(H,54,62)(H,55,57)(H,56,58)/t41-,42-,45-,46-,47+,48+/m0/s1
InChIKeyZCUPMTHPUYIUNZ-FTVGNFKQSA-N
MW841.07 g/mol
LogP5.67
Rot. Bonds21

About (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide

(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide (PubChem CID 166611764) has the molecular formula C50H60N6O6 and a molecular weight of 841.07 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
PubChem CID166611764
Molecular FormulaC50H60N6O6
Molecular Weight841.07 g/mol
Exact Mass840.46
IUPAC Name(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCc1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C50H60N6O6/c1-31(2)45(55-43(57)25-23-35-29-51-39-21-13-11-19-37(35)39)49(61)53-41(27-33-15-7-5-8-16-33)47(59)48(60)42(28-34-17-9-6-10-18-34)54-50(62)46(32(3)4)56-44(58)26-24-36-30-52-40-22-14-12-20-38(36)40/h5-22,29-32,41-42,45-48,51-52,59-60H,23-28H2,1-4H3,(H,53,61)(H,54,62)(H,55,57)(H,56,58)/t41-,42-,45-,46-,47+,48+/m0/s1
InChIKeyZCUPMTHPUYIUNZ-FTVGNFKQSA-N
XLogP5.67
TPSA188.44 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.07
LogP ≤ 55.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide (CID 166611764) is (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCc1c[nH]c2ccccc12)C(C)C.
What is the InChIKey of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The InChIKey is ZCUPMTHPUYIUNZ-FTVGNFKQSA-N. The full InChI is InChI=1S/C50H60N6O6/c1-31(2)45(55-43(57)25-23-35-29-51-39-21-13-11-19-37(35)39)49(61)53-41(27-33-15-7-5-8-16-33)47(59)48(60)42(28-34-17-9-6-10-18-34)54-50(62)46(32(3)4)56-44(58)26-24-36-30-52-40-22-14-12-20-38(36)40/h5-22,29-32,41-42,45-48,51-52,59-60H,23-28H2,1-4H3,(H,53,61)(H,54,62)(H,55,57)(H,56,58)/t41-,42-,45-,46-,47+,48+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide has a molecular weight of 841.07 g/mol, XLogP of 5.67, 21 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 166611764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).