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

C48H56N6O6 — CID 166611763

IUPAC(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C48H56N6O6/c1-29(2)43(53-41(55)25-33-27-49-37-21-13-11-19-35(33)37)47(59)51-39(23-31-15-7-5-8-16-31)45(57)46(58)40(24-32-17-9-6-10-18-32)52-48(60)44(30(3)4)54-42(56)26-34-28-50-38-22-14-12-20-36(34)38/h5-22,27-30,39-40,43-46,49-50,57-58H,23-26H2,1-4H3,(H,51,59)(H,52,60)(H,53,55)(H,54,56)/t39-,40-,43-,44-,45+,46+/m0/s1
InChIKeyZRRDKJJHKMMLQH-MUPJHJRRSA-N
MW813.01 g/mol
LogP4.89
Rot. Bonds19

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

(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide (PubChem CID 166611763) has the molecular formula C48H56N6O6 and a molecular weight of 813.01 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide
PubChem CID166611763
Molecular FormulaC48H56N6O6
Molecular Weight813.01 g/mol
Exact Mass812.43
IUPAC Name(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C48H56N6O6/c1-29(2)43(53-41(55)25-33-27-49-37-21-13-11-19-35(33)37)47(59)51-39(23-31-15-7-5-8-16-31)45(57)46(58)40(24-32-17-9-6-10-18-32)52-48(60)44(30(3)4)54-42(56)26-34-28-50-38-22-14-12-20-36(34)38/h5-22,27-30,39-40,43-46,49-50,57-58H,23-26H2,1-4H3,(H,51,59)(H,52,60)(H,53,55)(H,54,56)/t39-,40-,43-,44-,45+,46+/m0/s1
InChIKeyZRRDKJJHKMMLQH-MUPJHJRRSA-N
XLogP4.89
TPSA188.44 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 54.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide (CID 166611763) is (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)C(C)C.
What is the InChIKey of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide?
The InChIKey is ZRRDKJJHKMMLQH-MUPJHJRRSA-N. The full InChI is InChI=1S/C48H56N6O6/c1-29(2)43(53-41(55)25-33-27-49-37-21-13-11-19-35(33)37)47(59)51-39(23-31-15-7-5-8-16-31)45(57)46(58)40(24-32-17-9-6-10-18-32)52-48(60)44(30(3)4)54-42(56)26-34-28-50-38-22-14-12-20-36(34)38/h5-22,27-30,39-40,43-46,49-50,57-58H,23-26H2,1-4H3,(H,51,59)(H,52,60)(H,53,55)(H,54,56)/t39-,40-,43-,44-,45+,46+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide?
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide has a molecular weight of 813.01 g/mol, XLogP of 4.89, 19 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-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 166611763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).