(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid

C56H83F3N14O18 — CID 87378668

About (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid (PubChem CID 87378668) has the molecular formula C56H83F3N14O18 and a molecular weight of 1297.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid
• PubChem CID: 87378668
• Molecular Formula: C56H83F3N14O18
• Molecular Weight: 1297.35 g/mol
• Exact Mass: 1296.60
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)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](Cc1cccc(N)c1)NC(=O)OCc1ccccc1)C(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(O)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C56H83F3N14O18/c1-8-28(6)38(49(83)72-39(29(7)74)48(82)65-23-37(75)70-41(43(77)44(61)78)51(85)68-36(52(86)87)25-90-53(88)56(57,58)59)71-45(79)33(18-13-19-64-54(62)63)66-46(80)34(20-26(2)3)67-50(84)40(42(76)27(4)5)73-47(81)35(22-31-16-12-17-32(60)21-31)69-55(89)91-24-30-14-10-9-11-15-30/h9-12,14-17,21,26-29,33-36,38-43,74,76-77H,8,13,18-20,22-25,60H2,1-7H3,(H2,61,78)(H,65,82)(H,66,80)(H,67,84)(H,68,85)(H,69,89)(H,70,75)(H,71,79)(H,72,83)(H,73,81)(H,86,87)(H4,62,63,64)/t28-,29-,33+,34-,35-,36-,38-,39-,40-,41-,42?,43?/m0/s1
• InChIKey: VRVZGUCCIZHHDP-XCVPZKMASA-N
• XLogP: -3.80
• TPSA: 528.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.35
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid (CID 87378668) is (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)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](Cc1cccc(N)c1)NC(=O)OCc1ccccc1)C(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(O)C(N)=O)[C@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid?

The InChIKey is VRVZGUCCIZHHDP-XCVPZKMASA-N. The full InChI is InChI=1S/C56H83F3N14O18/c1-8-28(6)38(49(83)72-39(29(7)74)48(82)65-23-37(75)70-41(43(77)44(61)78)51(85)68-36(52(86)87)25-90-53(88)56(57,58)59)71-45(79)33(18-13-19-64-54(62)63)66-46(80)34(20-26(2)3)67-50(84)40(42(76)27(4)5)73-47(81)35(22-31-16-12-17-32(60)21-31)69-55(89)91-24-30-14-10-9-11-15-30/h9-12,14-17,21,26-29,33-36,38-43,74,76-77H,8,13,18-20,22-25,60H2,1-7H3,(H2,61,78)(H,65,82)(H,66,80)(H,67,84)(H,68,85)(H,69,89)(H,70,75)(H,71,79)(H,72,83)(H,73,81)(H,86,87)(H4,62,63,64)/t28-,29-,33+,34-,35-,36-,38-,39-,40-,41-,42?,43?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid has a molecular weight of 1297.35 g/mol, XLogP of -3.80, 37 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]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)oxypropanoic acid is sourced from PubChem (CID 87378668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).