phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate

C57H85F3N14O19 — CID 87378658

About phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate

phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate (PubChem CID 87378658) has the molecular formula C57H85F3N14O19 and a molecular weight of 1327.38 g/mol. Its IUPAC name is phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate.

Molecular Properties

• Compound Name: phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate
• PubChem CID: 87378658
• Molecular Formula: C57H85F3N14O19
• Molecular Weight: 1327.38 g/mol
• Exact Mass: 1326.61
• IUPAC Name: phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)Nc1cc(C[C@@H](N)C(=O)OC(=O)OCc2ccccc2)ccc1OC)[C@H](O)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C57H85F3N14O19/c1-9-28(6)40(73-46(80)33(16-13-19-66-55(64)65)68-47(81)35(20-26(2)3)70-49(83)39(62)43(77)27(4)5)51(85)74-41(29(7)75)50(84)67-23-38(76)72-42(44(78)45(63)79)52(86)71-36(25-91-54(88)57(58,59)60)48(82)69-34-22-31(17-18-37(34)90-8)21-32(61)53(87)93-56(89)92-24-30-14-11-10-12-15-30/h10-12,14-15,17-18,22,26-29,32-33,35-36,39-44,75,77-78H,9,13,16,19-21,23-25,61-62H2,1-8H3,(H2,63,79)(H,67,84)(H,68,81)(H,69,82)(H,70,83)(H,71,86)(H,72,76)(H,73,80)(H,74,85)(H4,64,65,66)/t28-,29-,32+,33+,35-,36-,39-,40-,41-,42-,43+,44-/m0/s1
• InChIKey: JMWAXWINJJXPDC-DCTZWDBGSA-N
• XLogP: -3.77
• TPSA: 541.15 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.38
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate?

The IUPAC name of phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate (CID 87378658) is phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate.

What is the SMILES notation for phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate?

The canonical SMILES for phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate is CC[C@H](C)[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](COC(=O)C(F)(F)F)C(=O)Nc1cc(C[C@@H](N)C(=O)OC(=O)OCc2ccccc2)ccc1OC)[C@H](O)C(N)=O)[C@H](C)O.

What is the InChIKey of phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate?

The InChIKey is JMWAXWINJJXPDC-DCTZWDBGSA-N. The full InChI is InChI=1S/C57H85F3N14O19/c1-9-28(6)40(73-46(80)33(16-13-19-66-55(64)65)68-47(81)35(20-26(2)3)70-49(83)39(62)43(77)27(4)5)51(85)74-41(29(7)75)50(84)67-23-38(76)72-42(44(78)45(63)79)52(86)71-36(25-91-54(88)57(58,59)60)48(82)69-34-22-31(17-18-37(34)90-8)21-32(61)53(87)93-56(89)92-24-30-14-11-10-12-15-30/h10-12,14-15,17-18,22,26-29,32-33,35-36,39-44,75,77-78H,9,13,16,19-21,23-25,61-62H2,1-8H3,(H2,63,79)(H,67,84)(H,68,81)(H,69,82)(H,70,83)(H,71,86)(H,72,76)(H,73,80)(H,74,85)(H4,64,65,66)/t28-,29-,32+,33+,35-,36-,39-,40-,41-,42-,43+,44-/m0/s1.

What are the key properties of phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate?

phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate has a molecular weight of 1327.38 g/mol, XLogP of -3.77, 37 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for phenylmethoxycarbonyl (2R)-2-amino-3-[3-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]-4-methoxyphenyl]propanoate is sourced from PubChem (CID 87378658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).