N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

C51H48N8O5 — CID 23759832

IUPACN-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
SMILESC[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc21
InChIInChI=1S/C51H48N8O5/c1-33(11-9-10-24-58-31-46(56-57-58)42(32-60)35-12-3-2-4-13-35)51(64)43-27-39(55-49(62)26-37-29-53-45-17-8-6-15-41(37)45)22-23-47(43)59(50(51)63)30-34-18-20-38(21-19-34)54-48(61)25-36-28-52-44-16-7-5-14-40(36)44/h2-9,11-23,27-29,31,33,42,52-53,60,64H,10,24-26,30,32H2,1H3,(H,54,61)(H,55,62)/b11-9+/t33-,42?,51+/m1/s1
InChIKeyRUDOBHYSUWYIMA-DQUWPROOSA-N
MW853.00 g/mol
LogP7.74
Rot. Bonds16

About N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23759832) has the molecular formula C51H48N8O5 and a molecular weight of 853.00 g/mol. Its IUPAC name is N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
PubChem CID23759832
Molecular FormulaC51H48N8O5
Molecular Weight853.00 g/mol
Exact Mass852.37
IUPAC NameN-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
SMILESC[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc21
InChIInChI=1S/C51H48N8O5/c1-33(11-9-10-24-58-31-46(56-57-58)42(32-60)35-12-3-2-4-13-35)51(64)43-27-39(55-49(62)26-37-29-53-45-17-8-6-15-41(37)45)22-23-47(43)59(50(51)63)30-34-18-20-38(21-19-34)54-48(61)25-36-28-52-44-16-7-5-14-40(36)44/h2-9,11-23,27-29,31,33,42,52-53,60,64H,10,24-26,30,32H2,1H3,(H,54,61)(H,55,62)/b11-9+/t33-,42?,51+/m1/s1
InChIKeyRUDOBHYSUWYIMA-DQUWPROOSA-N
XLogP7.74
TPSA181.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.00
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?
The IUPAC name of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23759832) is N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?
The canonical SMILES for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc2)c2ccc(NC(=O)Cc3c[nH]c4ccccc34)cc21.
What is the InChIKey of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?
The InChIKey is RUDOBHYSUWYIMA-DQUWPROOSA-N. The full InChI is InChI=1S/C51H48N8O5/c1-33(11-9-10-24-58-31-46(56-57-58)42(32-60)35-12-3-2-4-13-35)51(64)43-27-39(55-49(62)26-37-29-53-45-17-8-6-15-41(37)45)22-23-47(43)59(50(51)63)30-34-18-20-38(21-19-34)54-48(61)25-36-28-52-44-16-7-5-14-40(36)44/h2-9,11-23,27-29,31,33,42,52-53,60,64H,10,24-26,30,32H2,1H3,(H,54,61)(H,55,62)/b11-9+/t33-,42?,51+/m1/s1.
What are the key properties of N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?
N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 853.00 g/mol, XLogP of 7.74, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23759832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).