(3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C60H82N18O14 — CID 138645040

About (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 138645040) has the molecular formula C60H82N18O14 and a molecular weight of 1279.43 g/mol. Its IUPAC name is (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 138645040
• Molecular Formula: C60H82N18O14
• Molecular Weight: 1279.43 g/mol
• Exact Mass: 1278.63
• IUPAC Name: (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CCCOCCN=[N+]=[N-])cc2)cc1
• InChI: InChI=1S/C60H82N18O14/c1-4-5-13-47-76-51-52(40-10-6-7-11-41(40)72-53(51)61)78(47)31-37-17-15-36(16-18-37)29-67-60(90)92-34-38-19-21-39(22-20-38)69-56(87)44(28-50(83)84)73-58(89)46(33-80)75-55(86)42(12-8-23-65-59(62)63)70-49(82)30-66-54(85)45(32-79)74-57(88)43(27-35(2)3)71-48(81)14-9-25-91-26-24-68-77-64/h6-7,10-11,15-22,35,42-46,79-80H,4-5,8-9,12-14,23-34H2,1-3H3,(H2,61,72)(H,66,85)(H,67,90)(H,69,87)(H,70,82)(H,71,81)(H,73,89)(H,74,88)(H,75,86)(H,83,84)(H4,62,63,65)/t42-,43+,44-,45-,46+/m1/s1
• InChIKey: QSINJHRJBDTJDV-XOHWIHKFSA-N
• XLogP: 1.13
• TPSA: 498.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1279.43
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 138645040) is (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CCCOCCN=[N+]=[N-])cc2)cc1.

What is the InChIKey of (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is QSINJHRJBDTJDV-XOHWIHKFSA-N. The full InChI is InChI=1S/C60H82N18O14/c1-4-5-13-47-76-51-52(40-10-6-7-11-41(40)72-53(51)61)78(47)31-37-17-15-36(16-18-37)29-67-60(90)92-34-38-19-21-39(22-20-38)69-56(87)44(28-50(83)84)73-58(89)46(33-80)75-55(86)42(12-8-23-65-59(62)63)70-49(82)30-66-54(85)45(32-79)74-57(88)43(27-35(2)3)71-48(81)14-9-25-91-26-24-68-77-64/h6-7,10-11,15-22,35,42-46,79-80H,4-5,8-9,12-14,23-34H2,1-3H3,(H2,61,72)(H,66,85)(H,67,90)(H,69,87)(H,70,82)(H,71,81)(H,73,89)(H,74,88)(H,75,86)(H,83,84)(H4,62,63,65)/t42-,43+,44-,45-,46+/m1/s1.

What are the key properties of (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

(3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1279.43 g/mol, XLogP of 1.13, 39 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[4-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamoyloxymethyl]anilino]-3-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2S)-2-[4-(2-azidoethoxy)butanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 138645040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).