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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide

C56H86N18O9S3 — CID 11815198

About 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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide

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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 11815198) has the molecular formula C56H86N18O9S3 and a molecular weight of 1251.62 g/mol. Its IUPAC name is 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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]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)-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-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 11815198
• Molecular Formula: C56H86N18O9S3
• Molecular Weight: 1251.62 g/mol
• Exact Mass: 1250.60
• IUPAC Name: 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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]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](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)[C@@H](O)[C@H](C)C(=O)N[C@@H](CCS(C)=O)C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1
• InChI: InChI=1S/C56H86N18O9S3/c1-31(2)24-39(70-54(81)41(25-34-27-66-37-13-7-6-12-35(34)37)71-55(82)46-32(3)48(60)74-50(73-46)40(26-44(59)75)67-28-36(58)49(61)77)47(76)33(4)51(78)69-38(15-23-86(5)83)52(79)65-22-14-45-68-43(30-84-45)56-72-42(29-85-56)53(80)64-21-11-20-63-18-9-8-17-62-19-10-16-57/h6-7,12-13,27,29-31,33,36,38-41,47,62-63,66-67,76H,8-11,14-26,28,57-58H2,1-5H3,(H2,59,75)(H2,61,77)(H,64,80)(H,65,79)(H,69,78)(H,70,81)(H,71,82)(H2,60,73,74)/t33-,36-,38-,39+,40-,41-,47-,86?/m0/s1
• InChIKey: OBGFLFHUYXTXMD-FJZSICTGSA-N
• XLogP: -0.34
• TPSA: 450.48 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.62
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

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)-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-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]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)-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-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (CID 11815198) is 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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]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)-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-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]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)-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-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]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](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)[C@@H](O)[C@H](C)C(=O)N[C@@H](CCS(C)=O)C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1.

What is the InChIKey of 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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is OBGFLFHUYXTXMD-FJZSICTGSA-N. The full InChI is InChI=1S/C56H86N18O9S3/c1-31(2)24-39(70-54(81)41(25-34-27-66-37-13-7-6-12-35(34)37)71-55(82)46-32(3)48(60)74-50(73-46)40(26-44(59)75)67-28-36(58)49(61)77)47(76)33(4)51(78)69-38(15-23-86(5)83)52(79)65-22-14-45-68-43(30-84-45)56-72-42(29-85-56)53(80)64-21-11-20-63-18-9-8-17-62-19-10-16-57/h6-7,12-13,27,29-31,33,36,38-41,47,62-63,66-67,76H,8-11,14-26,28,57-58H2,1-5H3,(H2,59,75)(H2,61,77)(H,64,80)(H,65,79)(H,69,78)(H,70,81)(H,71,82)(H2,60,73,74)/t33-,36-,38-,39+,40-,41-,47-,86?/m0/s1.

What are the key properties of 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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1251.62 g/mol, XLogP of -0.34, 40 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-4-methylsulfinylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11815198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).