benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

About benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate (PubChem CID 155013449) has the molecular formula C84H85N5O11S and a molecular weight of 1372.69 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Name	benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
PubChem CID	155013449
Molecular Formula	C84H85N5O11S
Molecular Weight	1372.69 g/mol
Exact Mass	1371.60
IUPAC Name	benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
SMILES	CC(=O)O[C@@H](C)[C@H](C)[C@H](NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChI	InChI=1S/C84H85N5O11S/c1-56(57(2)99-58(3)90)76(80(95)97-53-59-32-14-7-15-33-59)87-78(93)74-50-66(100-82(4,5)6)52-89(74)79(94)72(51-75(91)88-83(60-34-16-8-17-35-60,61-36-18-9-19-37-61)62-38-20-10-21-39-62)85-77(92)73(86-81(96)98-54-71-69-48-30-28-46-67(69)68-47-29-31-49-70(68)71)55-101-84(63-40-22-11-23-41-63,64-42-24-12-25-43-64)65-44-26-13-27-45-65/h7-49,56-57,66,71-74,76H,50-55H2,1-6H3,(H,85,92)(H,86,96)(H,87,93)(H,88,91)/t56-,57-,66+,72?,73?,74-,76-/m0/s1
InChIKey	UDAGPMHCJWGNHY-HKDDOXSRSA-N
XLogP	13.20
TPSA	207.77 Å²
H-Bond Donors	4
H-Bond Acceptors	12
Rotatable Bonds	27
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.69
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?

The IUPAC name of benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate (CID 155013449) is benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate.

What is the SMILES notation for benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?

The canonical SMILES for benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate is CC(=O)O[C@@H](C)[C@H](C)[C@H](NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?

The InChIKey is UDAGPMHCJWGNHY-HKDDOXSRSA-N. The full InChI is InChI=1S/C84H85N5O11S/c1-56(57(2)99-58(3)90)76(80(95)97-53-59-32-14-7-15-33-59)87-78(93)74-50-66(100-82(4,5)6)52-89(74)79(94)72(51-75(91)88-83(60-34-16-8-17-35-60,61-36-18-9-19-37-61)62-38-20-10-21-39-62)85-77(92)73(86-81(96)98-54-71-69-48-30-28-46-67(69)68-47-29-31-49-70(68)71)55-101-84(63-40-22-11-23-41-63,64-42-24-12-25-43-64)65-44-26-13-27-45-65/h7-49,56-57,66,71-74,76H,50-55H2,1-6H3,(H,85,92)(H,86,96)(H,87,93)(H,88,91)/t56-,57-,66+,72?,73?,74-,76-/m0/s1.

What are the key properties of benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?

Where does this data come from?

All data for benzyl (2S,3R,4S)-4-acetyloxy-2-[[(2S,4R)-1-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 155013449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).