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

C63H84N18O9S2 — CID 11115891

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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (PubChem CID 11115891) has the molecular formula C63H84N18O9S2 and a molecular weight of 1301.62 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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 11115891
• Molecular Formula: C63H84N18O9S2
• Molecular Weight: 1301.62 g/mol
• Exact Mass: 1300.61
• 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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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](Cc1ccccc1)[C@@H](O)[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1nc(-c2nc(C(=O)NCCCNCCCCNCCCN)cs2)cs1
• InChI: InChI=1S/C63H84N18O9S2/c1-36-53(80-57(81-55(36)67)46(31-51(66)83)74-33-43(65)56(68)85)62(90)78-48(30-40-32-73-44-15-7-6-14-42(40)44)61(89)76-45(28-38-12-4-3-5-13-38)54(84)37(2)58(86)77-47(29-39-16-18-41(82)19-17-39)59(87)72-27-20-52-75-50(35-91-52)63-79-49(34-92-63)60(88)71-26-11-25-70-23-9-8-22-69-24-10-21-64/h3-7,12-19,32,34-35,37,43,45-48,54,69-70,73-74,82,84H,8-11,20-31,33,64-65H2,1-2H3,(H2,66,83)(H2,68,85)(H,71,88)(H,72,87)(H,76,89)(H,77,86)(H,78,90)(H2,67,80,81)/t37-,43-,45+,46-,47-,48-,54-/m0/s1
• InChIKey: BKGCEEXITAKFSU-YQOHTBRUSA-N
• XLogP: 1.03
• TPSA: 453.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.62
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	16
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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide (CID 11115891) 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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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](Cc1ccccc1)[C@@H](O)[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is BKGCEEXITAKFSU-YQOHTBRUSA-N. The full InChI is InChI=1S/C63H84N18O9S2/c1-36-53(80-57(81-55(36)67)46(31-51(66)83)74-33-43(65)56(68)85)62(90)78-48(30-40-32-73-44-15-7-6-14-42(40)44)61(89)76-45(28-38-12-4-3-5-13-38)54(84)37(2)58(86)77-47(29-39-16-18-41(82)19-17-39)59(87)72-27-20-52-75-50(35-91-52)63-79-49(34-92-63)60(88)71-26-11-25-70-23-9-8-22-69-24-10-21-64/h3-7,12-19,32,34-35,37,43,45-48,54,69-70,73-74,82,84H,8-11,20-31,33,64-65H2,1-2H3,(H2,66,83)(H2,68,85)(H,71,88)(H,72,87)(H,76,89)(H,77,86)(H,78,90)(H2,67,80,81)/t37-,43-,45+,46-,47-,48-,54-/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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1301.62 g/mol, XLogP of 1.03, 39 rotatable bonds, 16 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-methyl-5-phenylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11115891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).