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-methyl-5-phenylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide

C53H79N19O9S2 — CID 10920307

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-methyl-5-phenylpentanoyl]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-methyl-5-phenylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 10920307) has the molecular formula C53H79N19O9S2 and a molecular weight of 1190.47 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-methyl-5-phenylpentanoyl]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-methyl-5-phenylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 10920307
• Molecular Formula: C53H79N19O9S2
• Molecular Weight: 1190.47 g/mol
• Exact Mass: 1189.57
• 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-methyl-5-phenylpentanoyl]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](Cc1ccccc1)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1)[C@@H](C)O
• InChI: InChI=1S/C53H79N19O9S2/c1-29-42(70-47(72-45(29)57)36(23-40(56)74)64-25-34(55)46(58)76)52(81)68-37(22-33-24-61-28-65-33)50(79)67-35(21-32-11-5-4-6-12-32)44(75)30(2)48(77)71-43(31(3)73)51(80)63-20-13-41-66-39(27-82-41)53-69-38(26-83-53)49(78)62-19-10-18-60-16-8-7-15-59-17-9-14-54/h4-6,11-12,24,26-28,30-31,34-37,43-44,59-60,64,73,75H,7-10,13-23,25,54-55H2,1-3H3,(H2,56,74)(H2,58,76)(H,61,65)(H,62,78)(H,63,80)(H,67,79)(H,68,81)(H,71,77)(H2,57,70,72)/t30-,31+,34-,35+,36-,37-,43-,44-/m0/s1
• InChIKey: RMXAELLRMSUNIM-DEHAKAPMSA-N
• XLogP: -2.29
• TPSA: 466.53 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 38
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.47
LogP ≤ 5	-2.29
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-methyl-5-phenylpentanoyl]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-methyl-5-phenylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (CID 10920307) 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-methyl-5-phenylpentanoyl]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-methyl-5-phenylpentanoyl]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-methyl-5-phenylpentanoyl]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](Cc1ccccc1)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1)[C@@H](C)O.

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-methyl-5-phenylpentanoyl]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 RMXAELLRMSUNIM-DEHAKAPMSA-N. The full InChI is InChI=1S/C53H79N19O9S2/c1-29-42(70-47(72-45(29)57)36(23-40(56)74)64-25-34(55)46(58)76)52(81)68-37(22-33-24-61-28-65-33)50(79)67-35(21-32-11-5-4-6-12-32)44(75)30(2)48(77)71-43(31(3)73)51(80)63-20-13-41-66-39(27-82-41)53-69-38(26-83-53)49(78)62-19-10-18-60-16-8-7-15-59-17-9-14-54/h4-6,11-12,24,26-28,30-31,34-37,43-44,59-60,64,73,75H,7-10,13-23,25,54-55H2,1-3H3,(H2,56,74)(H2,58,76)(H,61,65)(H,62,78)(H,63,80)(H,67,79)(H,68,81)(H,71,77)(H2,57,70,72)/t30-,31+,34-,35+,36-,37-,43-,44-/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-methyl-5-phenylpentanoyl]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-methyl-5-phenylpentanoyl]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 1190.47 g/mol, XLogP of -2.29, 38 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-methyl-5-phenylpentanoyl]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 10920307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).