3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride

C52H65Cl2N9O6 — CID 88660826

About 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride

3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride (PubChem CID 88660826) has the molecular formula C52H65Cl2N9O6 and a molecular weight of 983.05 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride.

Molecular Properties

• Compound Name: 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride
• PubChem CID: 88660826
• Molecular Formula: C52H65Cl2N9O6
• Molecular Weight: 983.05 g/mol
• Exact Mass: 981.44
• IUPAC Name: 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride
• SMILES: CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CNc1cccc2ccccc12)CNc1cccc2ccccc12)C(=O)NC(=O)c1cccc(CN)c1.Cl.Cl
• InChI: InChI=1S/C52H63N9O6.2ClH/c1-32(2)22-44(47(62)26-48(63)58-45(23-33(3)4)52(67)61-49(64)37-17-9-12-34(24-37)27-53)59-51(66)46(25-39-30-54-31-57-39)60-50(65)38(28-55-42-20-10-15-35-13-5-7-18-40(35)42)29-56-43-21-11-16-36-14-6-8-19-41(36)43;;/h5-21,24,30-33,38,44-47,55-56,62H,22-23,25-29,53H2,1-4H3,(H,54,57)(H,58,63)(H,59,66)(H,60,65)(H,61,64,67);2*1H/t44-,45-,46-,47-;;/m0../s1
• InChIKey: FKMBNSPQVDVAHE-UXPIXOGTSA-N
• XLogP: 6.66
• TPSA: 232.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.05
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride?

The IUPAC name of 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride (CID 88660826) is 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride.

What is the SMILES notation for 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride?

The canonical SMILES for 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride is CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CNc1cccc2ccccc12)CNc1cccc2ccccc12)C(=O)NC(=O)c1cccc(CN)c1.Cl.Cl.

What is the InChIKey of 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride?

The InChIKey is FKMBNSPQVDVAHE-UXPIXOGTSA-N. The full InChI is InChI=1S/C52H63N9O6.2ClH/c1-32(2)22-44(47(62)26-48(63)58-45(23-33(3)4)52(67)61-49(64)37-17-9-12-34(24-37)27-53)59-51(66)46(25-39-30-54-31-57-39)60-50(65)38(28-55-42-20-10-15-35-13-5-7-18-40(35)42)29-56-43-21-11-16-36-14-6-8-19-41(36)43;;/h5-21,24,30-33,38,44-47,55-56,62H,22-23,25-29,53H2,1-4H3,(H,54,57)(H,58,63)(H,59,66)(H,60,65)(H,61,64,67);2*1H/t44-,45-,46-,47-;;/m0../s1.

What are the key properties of 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride?

3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride has a molecular weight of 983.05 g/mol, XLogP of 6.66, 23 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-N-[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-(naphthalen-1-ylamino)-2-[(naphthalen-1-ylamino)methyl]propanoyl]amino]propanoyl]amino]-6-methylheptanoyl]amino]-4-methylpentanoyl]benzamide;dihydrochloride is sourced from PubChem (CID 88660826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).