(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

C48H73N15O16 — CID 78225853

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 78225853) has the molecular formula C48H73N15O16 and a molecular weight of 1116.20 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 78225853
• Molecular Formula: C48H73N15O16
• Molecular Weight: 1116.20 g/mol
• Exact Mass: 1115.54
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C48H73N15O16/c1-23(2)17-33(47(78)79)62-43(74)30(18-24-21-55-27-8-4-3-7-25(24)27)59-45(76)32(20-39(69)70)61-42(73)29(12-13-35(50)64)57-44(75)31(19-36(51)65)60-41(72)28(9-5-15-54-48(52)53)58-46(77)34-10-6-16-63(34)37(66)22-56-40(71)26(49)11-14-38(67)68/h3-4,7-8,21,23,26,28-34,48,54-55H,5-6,9-20,22,49,52-53H2,1-2H3,(H2,50,64)(H2,51,65)(H,56,71)(H,57,75)(H,58,77)(H,59,76)(H,60,72)(H,61,73)(H,62,74)(H,67,68)(H,69,70)(H,78,79)/t26-,28-,29-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: YGJODNNETXDJOO-KQBMMHAASA-N
• XLogP: -5.76
• TPSA: 527.97 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.20
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid (CID 78225853) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is YGJODNNETXDJOO-KQBMMHAASA-N. The full InChI is InChI=1S/C48H73N15O16/c1-23(2)17-33(47(78)79)62-43(74)30(18-24-21-55-27-8-4-3-7-25(24)27)59-45(76)32(20-39(69)70)61-42(73)29(12-13-35(50)64)57-44(75)31(19-36(51)65)60-41(72)28(9-5-15-54-48(52)53)58-46(77)34-10-6-16-63(34)37(66)22-56-40(71)26(49)11-14-38(67)68/h3-4,7-8,21,23,26,28-34,48,54-55H,5-6,9-20,22,49,52-53H2,1-2H3,(H2,50,64)(H2,51,65)(H,56,71)(H,57,75)(H,58,77)(H,59,76)(H,60,72)(H,61,73)(H,62,74)(H,67,68)(H,69,70)(H,78,79)/t26-,28-,29-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1116.20 g/mol, XLogP of -5.76, 35 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 78225853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).