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

C47H69N19O10S3 — CID 10866115

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

2-[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 10866115) has the molecular formula C47H69N19O10S3 and a molecular weight of 1156.39 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 10866115
• Molecular Formula: C47H69N19O10S3
• Molecular Weight: 1156.39 g/mol
• Exact Mass: 1155.46
• IUPAC Name: 2-[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)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](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(-c3nc(C(=O)NCCCNCCCCN)cs3)cs2)cs1)[C@@H](C)O)[C@@H](O)c1cnc[nH]1
• InChI: InChI=1S/C47H69N19O10S3/c1-21-33(63-40(66-38(21)51)26(14-31(50)68)57-15-25(49)39(52)71)44(75)65-35(37(70)27-16-54-20-58-27)45(76)59-23(3)36(69)22(2)41(72)64-34(24(4)67)43(74)56-13-8-32-60-29(18-77-32)46-62-30(19-79-46)47-61-28(17-78-47)42(73)55-12-7-11-53-10-6-5-9-48/h16-20,22-26,34-37,53,57,67,69-70H,5-15,48-49H2,1-4H3,(H2,50,68)(H2,52,71)(H,54,58)(H,55,73)(H,56,74)(H,59,76)(H,64,72)(H,65,75)(H2,51,63,66)/t22-,23+,24+,25-,26-,34-,35-,36-,37-/m0/s1
• InChIKey: WPTCSWRZXNHXLM-QLXUCWRWSA-N
• XLogP: -2.88
• TPSA: 487.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.39
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	16
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,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)propyl]-1,3-thiazole-4-carboxamide (CID 10866115) is 2-[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)propyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)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](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(-c3nc(C(=O)NCCCNCCCCN)cs3)cs2)cs1)[C@@H](C)O)[C@@H](O)c1cnc[nH]1.

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

The InChIKey is WPTCSWRZXNHXLM-QLXUCWRWSA-N. The full InChI is InChI=1S/C47H69N19O10S3/c1-21-33(63-40(66-38(21)51)26(14-31(50)68)57-15-25(49)39(52)71)44(75)65-35(37(70)27-16-54-20-58-27)45(76)59-23(3)36(69)22(2)41(72)64-34(24(4)67)43(74)56-13-8-32-60-29(18-77-32)46-62-30(19-79-46)47-61-28(17-78-47)42(73)55-12-7-11-53-10-6-5-9-48/h16-20,22-26,34-37,53,57,67,69-70H,5-15,48-49H2,1-4H3,(H2,50,68)(H2,52,71)(H,54,58)(H,55,73)(H,56,74)(H,59,76)(H,64,72)(H,65,75)(H2,51,63,66)/t22-,23+,24+,25-,26-,34-,35-,36-,37-/m0/s1.

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

2-[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1156.39 g/mol, XLogP of -2.88, 33 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 10866115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).