(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

C65H95F6N15O21 — CID 87378687

About (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid

(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 87378687) has the molecular formula C65H95F6N15O21 and a molecular weight of 1536.55 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
• PubChem CID: 87378687
• Molecular Formula: C65H95F6N15O21
• Molecular Weight: 1536.55 g/mol
• Exact Mass: 1535.67
• IUPAC Name: (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid
• 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](NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1ccc(-c2ccccc2N(C)C)cc1)[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)O)[C@H](OC(=O)C(F)(F)F)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C65H95F6N15O21/c1-13-32(6)43(54(95)84-44(33(7)87)53(94)76-27-42(88)82-46(48(49(72)90)106-59(101)65(69,70)71)56(97)80-40(57(98)99)29-104-58(100)64(66,67)68)83-50(91)37(18-16-24-75-60(73)74)78-51(92)38(25-30(2)3)79-55(96)45(47(89)31(4)5)85-52(93)39(26-77-61(102)107-63(8,9)10)81-62(103)105-28-34-20-22-35(23-21-34)36-17-14-15-19-41(36)86(11)12/h14-15,17,19-23,30-33,37-40,43-48,87,89H,13,16,18,24-29H2,1-12H3,(H2,72,90)(H,76,94)(H,77,102)(H,78,92)(H,79,96)(H,80,97)(H,81,103)(H,82,88)(H,83,91)(H,84,95)(H,85,93)(H,98,99)(H4,73,74,75)/t32-,33-,37+,38-,39-,40-,43-,44-,45-,46-,47+,48-/m0/s1
• InChIKey: AMYDSRGBEVGILL-NFTCUJBFSA-N
• XLogP: -1.26
• TPSA: 550.55 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.55
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 87378687) is (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid 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](NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)OCc1ccc(-c2ccccc2N(C)C)cc1)[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)O)[C@H](OC(=O)C(F)(F)F)C(N)=O)[C@H](C)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

The InChIKey is AMYDSRGBEVGILL-NFTCUJBFSA-N. The full InChI is InChI=1S/C65H95F6N15O21/c1-13-32(6)43(54(95)84-44(33(7)87)53(94)76-27-42(88)82-46(48(49(72)90)106-59(101)65(69,70)71)56(97)80-40(57(98)99)29-104-58(100)64(66,67)68)83-50(91)37(18-16-24-75-60(73)74)78-51(92)38(25-30(2)3)79-55(96)45(47(89)31(4)5)85-52(93)39(26-77-61(102)107-63(8,9)10)81-62(103)105-28-34-20-22-35(23-21-34)36-17-14-15-19-41(36)86(11)12/h14-15,17,19-23,30-33,37-40,43-48,87,89H,13,16,18,24-29H2,1-12H3,(H2,72,90)(H,76,94)(H,77,102)(H,78,92)(H,79,96)(H,80,97)(H,81,103)(H,82,88)(H,83,91)(H,84,95)(H,85,93)(H,98,99)(H4,73,74,75)/t32-,33-,37+,38-,39-,40-,43-,44-,45-,46-,47+,48-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid?

(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 1536.55 g/mol, XLogP of -1.26, 40 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[4-[2-(dimethylamino)phenyl]phenyl]methoxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxo-3-(2,2,2-trifluoroacetyl)oxybutanoyl]amino]-3-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 87378687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).