(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C64H106N16O19S2 — CID 10153964

About (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 10153964) has the molecular formula C64H106N16O19S2 and a molecular weight of 1467.78 g/mol. Its IUPAC name is (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10153964
• Molecular Formula: C64H106N16O19S2
• Molecular Weight: 1467.78 g/mol
• Exact Mass: 1466.73
• IUPAC Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic 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](CCC(=O)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/C64H106N16O19S2/c1-8-36(6)53(80-50(83)32-69-54(88)38(67)22-25-101-7)63(97)74-40(19-13-15-24-66)56(90)73-41(20-21-51(84)85)58(92)76-44(29-48(68)81)61(95)75-43(27-35(4)5)60(94)72-39(18-12-14-23-65)57(91)77-45(30-52(86)87)62(96)79-47(33-100)55(89)70-31-49(82)71-42(26-34(2)3)59(93)78-46(64(98)99)28-37-16-10-9-11-17-37/h9-11,16-17,34-36,38-47,53,100H,8,12-15,18-33,65-67H2,1-7H3,(H2,68,81)(H,69,88)(H,70,89)(H,71,82)(H,72,94)(H,73,90)(H,74,97)(H,75,95)(H,76,92)(H,77,91)(H,78,93)(H,79,96)(H,80,83)(H,84,85)(H,86,87)(H,98,99)/t36-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,53-/m0/s1
• InChIKey: PWFZFRUGYPEWIZ-FZXWKBIDSA-N
• XLogP: -3.98
• TPSA: 582.25 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 52
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.78
LogP ≤ 5	-3.98
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 (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 10153964) is (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic 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](CCC(=O)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 (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is PWFZFRUGYPEWIZ-FZXWKBIDSA-N. The full InChI is InChI=1S/C64H106N16O19S2/c1-8-36(6)53(80-50(83)32-69-54(88)38(67)22-25-101-7)63(97)74-40(19-13-15-24-66)56(90)73-41(20-21-51(84)85)58(92)76-44(29-48(68)81)61(95)75-43(27-35(4)5)60(94)72-39(18-12-14-23-65)57(91)77-45(30-52(86)87)62(96)79-47(33-100)55(89)70-31-49(82)71-42(26-34(2)3)59(93)78-46(64(98)99)28-37-16-10-9-11-17-37/h9-11,16-17,34-36,38-47,53,100H,8,12-15,18-33,65-67H2,1-7H3,(H2,68,81)(H,69,88)(H,70,89)(H,71,82)(H,72,94)(H,73,90)(H,74,97)(H,75,95)(H,76,92)(H,77,91)(H,78,93)(H,79,96)(H,80,83)(H,84,85)(H,86,87)(H,98,99)/t36-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,53-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1467.78 g/mol, XLogP of -3.98, 52 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-3-carboxy-1-[[(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]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10153964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).