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-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide

C56H82ClN17O9S3 — CID 11062220

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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 11062220) has the molecular formula C56H82ClN17O9S3 and a molecular weight of 1269.04 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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 11062220
• Molecular Formula: C56H82ClN17O9S3
• Molecular Weight: 1269.04 g/mol
• Exact Mass: 1267.53
• 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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-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](CC(C)C)[C@@H](O)[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)c(Cl)s1
• InChI: InChI=1S/C56H82ClN17O9S3/c1-30(2)24-37(68-54(82)40(26-35-10-7-23-84-35)70-55(83)44-31(3)48(61)74-50(73-44)38(27-42(60)76)67-28-36(59)49(62)78)46(77)32(4)51(79)69-39(25-33-11-13-34(75)14-12-33)52(80)66-22-15-43-72-45(47(57)86-43)56-71-41(29-85-56)53(81)65-21-9-20-64-18-6-5-17-63-19-8-16-58/h7,10-14,23,29-30,32,36-40,46,63-64,67,75,77H,5-6,8-9,15-22,24-28,58-59H2,1-4H3,(H2,60,76)(H2,62,78)(H,65,81)(H,66,80)(H,68,82)(H,69,79)(H,70,83)(H2,61,73,74)/t32-,36-,37+,38-,39-,40-,46-/m0/s1
• InChIKey: UCTZENPYTCMGHC-SURYSHMVSA-N
• XLogP: 1.07
• TPSA: 437.85 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.04
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	15
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)-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-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (CID 11062220) 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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-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](CC(C)C)[C@@H](O)[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)c(Cl)s1.

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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is UCTZENPYTCMGHC-SURYSHMVSA-N. The full InChI is InChI=1S/C56H82ClN17O9S3/c1-30(2)24-37(68-54(82)40(26-35-10-7-23-84-35)70-55(83)44-31(3)48(61)74-50(73-44)38(27-42(60)76)67-28-36(59)49(62)78)46(77)32(4)51(79)69-39(25-33-11-13-34(75)14-12-33)52(80)66-22-15-43-72-45(47(57)86-43)56-71-41(29-85-56)53(81)65-21-9-20-64-18-6-5-17-63-19-8-16-58/h7,10-14,23,29-30,32,36-40,46,63-64,67,75,77H,5-6,8-9,15-22,24-28,58-59H2,1-4H3,(H2,60,76)(H2,62,78)(H,65,81)(H,66,80)(H,68,82)(H,69,79)(H,70,83)(H2,61,73,74)/t32-,36-,37+,38-,39-,40-,46-/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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1269.04 g/mol, XLogP of 1.07, 39 rotatable bonds, 15 hydrogen bond donors, and 22 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-thiophen-2-ylpropanoyl]amino]-3-hydroxy-2,6-dimethylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-5-chloro-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11062220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).