(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C72H110F6N16O20 — CID 158186627

About (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 158186627) has the molecular formula C72H110F6N16O20 and a molecular weight of 1633.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 158186627
• Molecular Formula: C72H110F6N16O20
• Molecular Weight: 1633.75 g/mol
• Exact Mass: 1632.80
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: CC[C@H](C)C(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](CC(C)(C)C)NC(=O)OCc1ccccc1)[C@H](N)c1ccccc1)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@H](C)O.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C68H110N16O18.C4F6O2/c1-14-37(6)50(61(96)82-51(38(7)86)60(95)74-32-48(88)75-43(29-47(69)87)57(92)79-46(33-85)64(99)100)81-55(90)41(26-21-27-73-65(71)72)76-56(91)42(28-35(2)3)77-63(98)53(54(89)36(4)5)84-62(97)52(49(70)40-24-19-16-20-25-40)83-59(94)44(30-67(8,9)10)78-58(93)45(31-68(11,12)13)80-66(101)102-34-39-22-17-15-18-23-39;5-3(6,7)1(11)2(12)4(8,9)10/h15-20,22-25,35-38,41-46,49-54,85-86,89H,14,21,26-34,70H2,1-13H3,(H2,69,87)(H,74,95)(H,75,88)(H,76,91)(H,77,98)(H,78,93)(H,79,92)(H,80,101)(H,81,90)(H,82,96)(H,83,94)(H,84,97)(H,99,100)(H4,71,72,73);/t37-,38-,41+,42-,43-,44-,45+,46-,49+,50?,51-,52-,53-,54+;/m0./s1
• InChIKey: FZFFPRIQAAJDMI-QQZFYSEVSA-N
• XLogP: -0.92
• TPSA: 594.97 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.75
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 158186627) is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CC[C@H](C)C(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H](CC(C)(C)C)NC(=O)OCc1ccccc1)[C@H](N)c1ccccc1)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@H](C)O.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is FZFFPRIQAAJDMI-QQZFYSEVSA-N. The full InChI is InChI=1S/C68H110N16O18.C4F6O2/c1-14-37(6)50(61(96)82-51(38(7)86)60(95)74-32-48(88)75-43(29-47(69)87)57(92)79-46(33-85)64(99)100)81-55(90)41(26-21-27-73-65(71)72)76-56(91)42(28-35(2)3)77-63(98)53(54(89)36(4)5)84-62(97)52(49(70)40-24-19-16-20-25-40)83-59(94)44(30-67(8,9)10)78-58(93)45(31-68(11,12)13)80-66(101)102-34-39-22-17-15-18-23-39;5-3(6,7)1(11)2(12)4(8,9)10/h15-20,22-25,35-38,41-46,49-54,85-86,89H,14,21,26-34,70H2,1-13H3,(H2,69,87)(H,74,95)(H,75,88)(H,76,91)(H,77,98)(H,78,93)(H,79,92)(H,80,101)(H,81,90)(H,82,96)(H,83,94)(H,84,97)(H,99,100)(H4,71,72,73);/t37-,38-,41+,42-,43-,44-,45+,46-,49+,50?,51-,52-,53-,54+;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1633.75 g/mol, XLogP of -0.92, 43 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-3-amino-2-[[(2S)-2-[[(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4,4-dimethylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 158186627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).