(2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C68H81N11O22S2 — CID 118259221

About (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

(2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 118259221) has the molecular formula C68H81N11O22S2 and a molecular weight of 1468.58 g/mol. Its IUPAC name is (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
• PubChem CID: 118259221
• Molecular Formula: C68H81N11O22S2
• Molecular Weight: 1468.58 g/mol
• Exact Mass: 1467.50
• IUPAC Name: (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
• SMILES: C=CCOC(=O)C(Cc1c(SCC(NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C)CC)C(=O)NC(CC(N)=O)C(=O)N2CC(OC)C[C@H]2C(=O)N[C@H](C(=O)O)[C@@H](C)[C@H](COC(C)=O)OC(C)=O)[nH]c2ccccc12)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C68H81N11O22S2/c1-8-26-98-67(91)50(77-103(95,96)55-25-17-16-24-52(55)79(93)94)28-46-45-22-14-15-23-48(45)74-64(46)102-35-51(61(85)73-49(29-56(69)82)65(88)78-32-40(97-7)27-53(78)62(86)76-60(66(89)90)37(4)54(101-39(6)81)34-99-38(5)80)72-57(83)30-70-63(87)59(36(3)9-2)75-58(84)31-71-68(92)100-33-47-43-20-12-10-18-41(43)42-19-11-13-21-44(42)47/h8,10-25,36-37,40,47,49-51,53-54,59-60,74,77H,1,9,26-35H2,2-7H3,(H2,69,82)(H,70,87)(H,71,92)(H,72,83)(H,73,85)(H,75,84)(H,76,86)(H,89,90)/t36-,37-,40?,49?,50?,51?,53-,54-,59-,60-/m0/s1
• InChIKey: VUQDZQMYCAWLQQ-OACJAUQWSA-N
• XLogP: 2.13
• TPSA: 477.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.58
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 118259221) is (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is C=CCOC(=O)C(Cc1c(SCC(NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C)CC)C(=O)NC(CC(N)=O)C(=O)N2CC(OC)C[C@H]2C(=O)N[C@H](C(=O)O)[C@@H](C)[C@H](COC(C)=O)OC(C)=O)[nH]c2ccccc12)NS(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?

The InChIKey is VUQDZQMYCAWLQQ-OACJAUQWSA-N. The full InChI is InChI=1S/C68H81N11O22S2/c1-8-26-98-67(91)50(77-103(95,96)55-25-17-16-24-52(55)79(93)94)28-46-45-22-14-15-23-48(45)74-64(46)102-35-51(61(85)73-49(29-56(69)82)65(88)78-32-40(97-7)27-53(78)62(86)76-60(66(89)90)37(4)54(101-39(6)81)34-99-38(5)80)72-57(83)30-70-63(87)59(36(3)9-2)75-58(84)31-71-68(92)100-33-47-43-20-12-10-18-41(43)42-19-11-13-21-44(42)47/h8,10-25,36-37,40,47,49-51,53-54,59-60,74,77H,1,9,26-35H2,2-7H3,(H2,69,82)(H,70,87)(H,71,92)(H,72,83)(H,73,85)(H,75,84)(H,76,86)(H,89,90)/t36-,37-,40?,49?,50?,51?,53-,54-,59-,60-/m0/s1.

What are the key properties of (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?

(2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 1468.58 g/mol, XLogP of 2.13, 37 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-4,5-diacetyloxy-2-[[(2S)-1-[4-amino-2-[[2-[[2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-[[3-[2-[(2-nitrophenyl)sulfonylamino]-3-oxo-3-prop-2-enoxypropyl]-1H-indol-2-yl]sulfanyl]propanoyl]amino]-4-oxobutanoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 118259221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).