(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

C63H105N17O18S2 — CID 10129860

About (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10129860) has the molecular formula C63H105N17O18S2 and a molecular weight of 1452.77 g/mol. Its IUPAC name is (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10129860
• Molecular Formula: C63H105N17O18S2
• Molecular Weight: 1452.77 g/mol
• Exact Mass: 1451.73
• IUPAC Name: (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C63H105N17O18S2/c1-8-35(6)52(80-50(84)31-69-53(87)37(66)20-23-100-7)62(96)73-39(19-13-15-22-65)56(90)75-42(27-47(67)81)60(94)76-43(28-48(68)82)59(93)74-41(25-34(4)5)58(92)72-38(18-12-14-21-64)55(89)77-44(29-51(85)86)61(95)79-46(32-99)54(88)70-30-49(83)71-40(24-33(2)3)57(91)78-45(63(97)98)26-36-16-10-9-11-17-36/h9-11,16-17,33-35,37-46,52,99H,8,12-15,18-32,64-66H2,1-7H3,(H2,67,81)(H2,68,82)(H,69,87)(H,70,88)(H,71,83)(H,72,92)(H,73,96)(H,74,93)(H,75,90)(H,76,94)(H,77,89)(H,78,91)(H,79,95)(H,80,84)(H,85,86)(H,97,98)/t35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,52-/m0/s1
• InChIKey: CAJPDUSAWGREIZ-QAEOXPSMSA-N
• XLogP: -4.97
• TPSA: 588.04 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 51
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.77
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid (CID 10129860) is (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is CAJPDUSAWGREIZ-QAEOXPSMSA-N. The full InChI is InChI=1S/C63H105N17O18S2/c1-8-35(6)52(80-50(84)31-69-53(87)37(66)20-23-100-7)62(96)73-39(19-13-15-22-65)56(90)75-42(27-47(67)81)60(94)76-43(28-48(68)82)59(93)74-41(25-34(4)5)58(92)72-38(18-12-14-21-64)55(89)77-44(29-51(85)86)61(95)79-46(32-99)54(88)70-30-49(83)71-40(24-33(2)3)57(91)78-45(63(97)98)26-36-16-10-9-11-17-36/h9-11,16-17,33-35,37-46,52,99H,8,12-15,18-32,64-66H2,1-7H3,(H2,67,81)(H2,68,82)(H,69,87)(H,70,88)(H,71,83)(H,72,92)(H,73,96)(H,74,93)(H,75,90)(H,76,94)(H,77,89)(H,78,91)(H,79,95)(H,80,84)(H,85,86)(H,97,98)/t35-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,52-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1452.77 g/mol, XLogP of -4.97, 51 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-[[(2R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10129860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).