2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide

C52H78N18O9S5 — CID 10876956

About 2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide

2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 10876956) has the molecular formula C52H78N18O9S5 and a molecular weight of 1259.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 10876956
• Molecular Formula: C52H78N18O9S5
• Molecular Weight: 1259.65 g/mol
• Exact Mass: 1258.48
• IUPAC Name: 2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-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](Cc1cccs1)C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@@H](CCS(C)=O)C(=O)NCCc1nc(-c2nc(-c3nc(C(=O)NCCCNCCCCNCCCN)cs3)cs2)cs1
• InChI: InChI=1S/C52H78N18O9S5/c1-28-41(69-45(70-43(28)56)34(23-39(55)71)62-24-32(54)44(57)73)50(78)66-35(22-31-10-7-20-80-31)49(77)63-30(3)42(72)29(2)46(74)65-33(12-21-84(4)79)47(75)61-19-11-40-64-37(26-81-40)51-68-38(27-83-51)52-67-36(25-82-52)48(76)60-18-9-17-59-15-6-5-14-58-16-8-13-53/h7,10,20,25-27,29-30,32-35,42,58-59,62,72H,5-6,8-9,11-19,21-24,53-54H2,1-4H3,(H2,55,71)(H2,57,73)(H,60,76)(H,61,75)(H,63,77)(H,65,74)(H,66,78)(H2,56,69,70)/t29-,30+,32-,33-,34-,35-,42-,84?/m0/s1
• InChIKey: JZIMOSPUTOPOJY-OUTUQYLQSA-N
• XLogP: -0.67
• TPSA: 447.58 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.65
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

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-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (CID 10876956) is 2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-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-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-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](Cc1cccs1)C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@@H](CCS(C)=O)C(=O)NCCc1nc(-c2nc(-c3nc(C(=O)NCCCNCCCCNCCCN)cs3)cs2)cs1.

What is the InChIKey of 2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is JZIMOSPUTOPOJY-OUTUQYLQSA-N. The full InChI is InChI=1S/C52H78N18O9S5/c1-28-41(69-45(70-43(28)56)34(23-39(55)71)62-24-32(54)44(57)73)50(78)66-35(22-31-10-7-20-80-31)49(77)63-30(3)42(72)29(2)46(74)65-33(12-21-84(4)79)47(75)61-19-11-40-64-37(26-81-40)51-68-38(27-83-51)52-67-36(25-82-52)48(76)60-18-9-17-59-15-6-5-14-58-16-8-13-53/h7,10,20,25-27,29-30,32-35,42,58-59,62,72H,5-6,8-9,11-19,21-24,53-54H2,1-4H3,(H2,55,71)(H2,57,73)(H,60,76)(H,61,75)(H,63,77)(H,65,74)(H,66,78)(H2,56,69,70)/t29-,30+,32-,33-,34-,35-,42-,84?/m0/s1.

What are the key properties of 2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1259.65 g/mol, XLogP of -0.67, 39 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(2S)-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10876956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).