(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C48H87N13O15S2 — CID 10260700

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 10260700) has the molecular formula C48H87N13O15S2 and a molecular weight of 1150.43 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 10260700
• Molecular Formula: C48H87N13O15S2
• Molecular Weight: 1150.43 g/mol
• Exact Mass: 1149.59
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C48H87N13O15S2/c1-26(2)22-34(55-36(63)23-52-42(69)30(12-8-10-18-49)57-41(68)29(51)16-20-77-6)46(73)60-35(25-62)47(74)59-33(17-21-78-7)44(71)54-28(5)40(67)56-31(13-9-11-19-50)45(72)58-32(14-15-38(65)66)43(70)53-24-37(64)61-39(27(3)4)48(75)76/h26-35,39,62H,8-25,49-51H2,1-7H3,(H,52,69)(H,53,70)(H,54,71)(H,55,63)(H,56,67)(H,57,68)(H,58,72)(H,59,74)(H,60,73)(H,61,64)(H,65,66)(H,75,76)/t28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
• InChIKey: HODRWJNAVRYWIU-RAUUPGJSSA-N
• XLogP: -4.15
• TPSA: 463.89 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.43
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 10260700) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is HODRWJNAVRYWIU-RAUUPGJSSA-N. The full InChI is InChI=1S/C48H87N13O15S2/c1-26(2)22-34(55-36(63)23-52-42(69)30(12-8-10-18-49)57-41(68)29(51)16-20-77-6)46(73)60-35(25-62)47(74)59-33(17-21-78-7)44(71)54-28(5)40(67)56-31(13-9-11-19-50)45(72)58-32(14-15-38(65)66)43(70)53-24-37(64)61-39(27(3)4)48(75)76/h26-35,39,62H,8-25,49-51H2,1-7H3,(H,52,69)(H,53,70)(H,54,71)(H,55,63)(H,56,67)(H,57,68)(H,58,72)(H,59,74)(H,60,73)(H,61,64)(H,65,66)(H,75,76)/t28-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 1150.43 g/mol, XLogP of -4.15, 42 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10260700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).