(2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C56H103N11O12 — CID 155547654

About (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 155547654) has the molecular formula C56H103N11O12 and a molecular weight of 1122.50 g/mol. Its IUPAC name is (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 155547654
• Molecular Formula: C56H103N11O12
• Molecular Weight: 1122.50 g/mol
• Exact Mass: 1121.78
• IUPAC Name: (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCC[C@@H](C)C[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CCO)NC(=O)[C@@H]1CCCN1C(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)N[C@@H](C)CNCCO
• InChI: InChI=1S/C56H103N11O12/c1-15-17-18-19-22-37(7)33-42(63-52(78)55(11,12)66-53(79)56(13,14)64-48(74)39(25-29-68)60-50(76)43-23-20-28-67(43)45(71)21-16-2)47(73)61-41(32-36(5)6)49(75)65-54(9,10)51(77)62-40(31-35(3)4)46(72)58-26-24-44(70)59-38(8)34-57-27-30-69/h35-43,57,68-69H,15-34H2,1-14H3,(H,58,72)(H,59,70)(H,60,76)(H,61,73)(H,62,77)(H,63,78)(H,64,74)(H,65,75)(H,66,79)/t37-,38+,39+,40+,41+,42+,43+/m1/s1
• InChIKey: JHHSKGURSWEUKD-HONWLPOMSA-N
• XLogP: 1.47
• TPSA: 334.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.50
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 155547654) is (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CCCCCC[C@@H](C)C[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CCO)NC(=O)[C@@H]1CCCN1C(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)N[C@@H](C)CNCCO.

What is the InChIKey of (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is JHHSKGURSWEUKD-HONWLPOMSA-N. The full InChI is InChI=1S/C56H103N11O12/c1-15-17-18-19-22-37(7)33-42(63-52(78)55(11,12)66-53(79)56(13,14)64-48(74)39(25-29-68)60-50(76)43-23-20-28-67(43)45(71)21-16-2)47(73)61-41(32-36(5)6)49(75)65-54(9,10)51(77)62-40(31-35(3)4)46(72)58-26-24-44(70)59-38(8)34-57-27-30-69/h35-43,57,68-69H,15-34H2,1-14H3,(H,58,72)(H,59,70)(H,60,76)(H,61,73)(H,62,77)(H,63,78)(H,64,74)(H,65,75)(H,66,79)/t37-,38+,39+,40+,41+,42+,43+/m1/s1.

What are the key properties of (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1122.50 g/mol, XLogP of 1.47, 38 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-butanoyl-N-[(2S)-4-hydroxy-1-[[1-[[1-[[(2S,4R)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155547654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).