(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid

C58H99N15O17 — CID 11672613

About (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid

(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid (PubChem CID 11672613) has the molecular formula C58H99N15O17 and a molecular weight of 1278.52 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid
• PubChem CID: 11672613
• Molecular Formula: C58H99N15O17
• Molecular Weight: 1278.52 g/mol
• Exact Mass: 1277.73
• IUPAC Name: (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic 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](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC(C)C)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](O)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C58H99N15O17/c1-12-31(10)41(54(86)72-42(32(11)75)53(85)64-25-40(76)70-44(46(78)47(60)79)56(88)69-39(26-74)57(89)90)71-49(81)35(19-16-20-63-58(61)62)65-50(82)37(23-29(6)7)68-55(87)43(45(77)30(8)9)73-52(84)38(24-33-17-14-13-15-18-33)67-51(83)36(22-28(4)5)66-48(80)34(59)21-27(2)3/h13-15,17-18,27-32,34-39,41-46,74-75,77-78H,12,16,19-26,59H2,1-11H3,(H2,60,79)(H,64,85)(H,65,82)(H,66,80)(H,67,83)(H,68,87)(H,69,88)(H,70,76)(H,71,81)(H,72,86)(H,73,84)(H,89,90)(H4,61,62,63)/t31-,32-,34+,35+,36-,37-,38-,39-,41-,42-,43-,44-,45+,46-/m0/s1
• InChIKey: VYXJZRAQGDPDBM-CLZIMBJKSA-N
• XLogP: -5.41
• TPSA: 542.73 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.52
LogP ≤ 5	-5.41
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid (CID 11672613) is (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic 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](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC(C)C)[C@H](O)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@H](O)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)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid?

The InChIKey is VYXJZRAQGDPDBM-CLZIMBJKSA-N. The full InChI is InChI=1S/C58H99N15O17/c1-12-31(10)41(54(86)72-42(32(11)75)53(85)64-25-40(76)70-44(46(78)47(60)79)56(88)69-39(26-74)57(89)90)71-49(81)35(19-16-20-63-58(61)62)65-50(82)37(23-29(6)7)68-55(87)43(45(77)30(8)9)73-52(84)38(24-33-17-14-13-15-18-33)67-51(83)36(22-28(4)5)66-48(80)34(59)21-27(2)3/h13-15,17-18,27-32,34-39,41-46,74-75,77-78H,12,16,19-26,59H2,1-11H3,(H2,60,79)(H,64,85)(H,65,82)(H,66,80)(H,67,83)(H,68,87)(H,69,88)(H,70,76)(H,71,81)(H,72,86)(H,73,84)(H,89,90)(H4,61,62,63)/t31-,32-,34+,35+,36-,37-,38-,39-,41-,42-,43-,44-,45+,46-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid?

(2S)-2-[[(2S,3S)-4-amino-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid has a molecular weight of 1278.52 g/mol, XLogP of -5.41, 41 rotatable bonds, 19 hydrogen bond donors, and 18 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)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]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-hydroxypropanoic acid is sourced from PubChem (CID 11672613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).