2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide

C50H81N19O9S2 — CID 56666548

About 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide

2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 56666548) has the molecular formula C50H81N19O9S2 and a molecular weight of 1156.46 g/mol. Its IUPAC name is 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 56666548
• Molecular Formula: C50H81N19O9S2
• Molecular Weight: 1156.46 g/mol
• Exact Mass: 1155.59
• IUPAC Name: 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]([C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1)[C@@H](C)O)C(C)(C)C
• InChI: InChI=1S/C50H81N19O9S2/c1-26-37(66-43(69-41(26)54)31(20-35(53)71)61-22-30(52)42(55)73)48(78)64-32(19-29-21-58-25-62-29)46(76)68-40(50(4,5)6)39(72)27(2)44(74)67-38(28(3)70)47(77)60-18-11-36-63-34(24-79-36)49-65-33(23-80-49)45(75)59-17-10-16-57-14-8-7-13-56-15-9-12-51/h21,23-25,27-28,30-32,38-40,56-57,61,70,72H,7-20,22,51-52H2,1-6H3,(H2,53,71)(H2,55,73)(H,58,62)(H,59,75)(H,60,77)(H,64,78)(H,67,74)(H,68,76)(H2,54,66,69)/t27-,28+,30-,31-,32-,38-,39-,40-/m0/s1
• InChIKey: YCTPEXBNCZISEH-WLDLHHMMSA-N
• XLogP: -2.49
• TPSA: 466.53 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.46
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (CID 56666548) is 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide is Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]([C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1)[C@@H](C)O)C(C)(C)C.

What is the InChIKey of 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is YCTPEXBNCZISEH-WLDLHHMMSA-N. The full InChI is InChI=1S/C50H81N19O9S2/c1-26-37(66-43(69-41(26)54)31(20-35(53)71)61-22-30(52)42(55)73)48(78)64-32(19-29-21-58-25-62-29)46(76)68-40(50(4,5)6)39(72)27(2)44(74)67-38(28(3)70)47(77)60-18-11-36-63-34(24-79-36)49-65-33(23-80-49)45(75)59-17-10-16-57-14-8-7-13-56-15-9-12-51/h21,23-25,27-28,30-32,38-40,56-57,61,70,72H,7-20,22,51-52H2,1-6H3,(H2,53,71)(H2,55,73)(H,58,62)(H,59,75)(H,60,77)(H,64,78)(H,67,74)(H,68,76)(H2,54,66,69)/t27-,28+,30-,31-,32-,38-,39-,40-/m0/s1.

What are the key properties of 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1156.46 g/mol, XLogP of -2.49, 36 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2,5,5-trimethylhexanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56666548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).