(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide

C40H69N13O11 — CID 146199399

About (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 146199399) has the molecular formula C40H69N13O11 and a molecular weight of 908.07 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 146199399
• Molecular Formula: C40H69N13O11
• Molecular Weight: 908.07 g/mol
• Exact Mass: 907.52
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
• SMILES: CCNCNC(=O)C(NC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)CNC(=O)CNC(=O)C(N)C(C)O)C(C)O
• InChI: InChI=1S/C40H69N13O11/c1-6-44-21-48-40(64)34(24(5)55)53-32(58)20-46-35(59)26(12-14-41)50-37(61)28(16-22(2)3)51-38(62)29(17-25-10-8-7-9-11-25)52-36(60)27(13-15-42)49-31(57)19-45-30(56)18-47-39(63)33(43)23(4)54/h7-11,22-24,26-29,33-34,44,54-55H,6,12-21,41-43H2,1-5H3,(H,45,56)(H,46,59)(H,47,63)(H,48,64)(H,49,57)(H,50,61)(H,51,62)(H,52,60)(H,53,58)/t23?,24?,26-,27-,28-,29+,33?,34?/m0/s1
• InChIKey: FFBUNHKGPFLINU-SIPYQMLYSA-N
• XLogP: -6.48
• TPSA: 392.45 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.07
LogP ≤ 5	-6.48
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide (CID 146199399) is (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide is CCNCNC(=O)C(NC(=O)CNC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CCN)NC(=O)CNC(=O)CNC(=O)C(N)C(C)O)C(C)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?

The InChIKey is FFBUNHKGPFLINU-SIPYQMLYSA-N. The full InChI is InChI=1S/C40H69N13O11/c1-6-44-21-48-40(64)34(24(5)55)53-32(58)20-46-35(59)26(12-14-41)50-37(61)28(16-22(2)3)51-38(62)29(17-25-10-8-7-9-11-25)52-36(60)27(13-15-42)49-31(57)19-45-30(56)18-47-39(63)33(43)23(4)54/h7-11,22-24,26-29,33-34,44,54-55H,6,12-21,41-43H2,1-5H3,(H,45,56)(H,46,59)(H,47,63)(H,48,64)(H,49,57)(H,50,61)(H,51,62)(H,52,60)(H,53,58)/t23?,24?,26-,27-,28-,29+,33?,34?/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 908.07 g/mol, XLogP of -6.48, 30 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]acetyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[2-[[1-(ethylaminomethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 146199399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).