(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C41H67N13O17 — CID 10124168

About (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 10124168) has the molecular formula C41H67N13O17 and a molecular weight of 1014.06 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 10124168
• Molecular Formula: C41H67N13O17
• Molecular Weight: 1014.06 g/mol
• Exact Mass: 1013.48
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C41H67N13O17/c1-19(2)14-24(51-34(64)20(43)15-29(45)56)38(68)49-22(8-10-28(44)55)37(67)48-21(6-3-4-12-42)36(66)52-26(17-32(60)61)39(69)50-23(9-11-31(58)59)41(71)54-13-5-7-27(54)40(70)53-25(16-30(46)57)35(65)47-18-33(62)63/h19-27H,3-18,42-43H2,1-2H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,65)(H,48,67)(H,49,68)(H,50,69)(H,51,64)(H,52,66)(H,53,70)(H,58,59)(H,60,61)(H,62,63)/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: VEYCDQVOVNQEOG-APGJSSKUSA-N
• XLogP: -7.05
• TPSA: 517.22 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.06
LogP ≤ 5	-7.05
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 10124168) is (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is VEYCDQVOVNQEOG-APGJSSKUSA-N. The full InChI is InChI=1S/C41H67N13O17/c1-19(2)14-24(51-34(64)20(43)15-29(45)56)38(68)49-22(8-10-28(44)55)37(67)48-21(6-3-4-12-42)36(66)52-26(17-32(60)61)39(69)50-23(9-11-31(58)59)41(71)54-13-5-7-27(54)40(70)53-25(16-30(46)57)35(65)47-18-33(62)63/h19-27H,3-18,42-43H2,1-2H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,65)(H,48,67)(H,49,68)(H,50,69)(H,51,64)(H,52,66)(H,53,70)(H,58,59)(H,60,61)(H,62,63)/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 1014.06 g/mol, XLogP of -7.05, 34 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-[(2S)-2-[[(2S)-4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 10124168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).