[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide

C139H187N19O25 — CID 158477828

About [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide

[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide (PubChem CID 158477828) has the molecular formula C139H187N19O25 and a molecular weight of 2524.13 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide
• PubChem CID: 158477828
• Molecular Formula: C139H187N19O25
• Molecular Weight: 2524.13 g/mol
• Exact Mass: 2522.39
• IUPAC Name: [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide
• SMILES: CCCCCCc1cc(N)cc2ccn(Cc3ccc(CN4CC5(C4)CN(C(=O)COc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCC(=O)C6Cc7ccccc7C#Cc7ccccc76)C(C)C)cc4)CCO5)cc3OC)c12.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc2)cc1
• InChI: InChI=1S/C91H123N9O19.C48H64N10O6/c1-6-7-8-9-18-71-54-74(92)55-72-31-34-99(88(71)72)60-73-24-21-67(53-84(73)110-5)59-98-62-91(63-98)64-100(35-37-119-91)87(106)61-118-75-27-22-66(23-28-75)52-82(102)79(20-14-33-94-90(93)108)97-89(107)77(65(2)3)57-83(103)80(96-86(105)30-29-81(101)78-56-70-17-11-10-15-68(70)25-26-69-16-12-13-19-76(69)78)58-95-85(104)32-36-111-40-41-113-44-45-115-48-49-117-51-50-116-47-46-114-43-42-112-39-38-109-4;1-4-5-15-40-56-43-44(37-13-8-9-14-38(37)55-45(43)50)58(40)29-33-19-17-32(18-20-33)28-53-48(63)64-30-34-21-23-36(24-22-34)54-46(61)35(12-11-26-52-47(51)62)27-39(59)42(31(2)3)57-41(60)16-7-6-10-25-49/h10-13,15-17,19,21-24,27-28,31,34,53-55,65,77-80H,6-9,14,18,20,29-30,32-33,35-52,56-64,92H2,1-5H3,(H,95,104)(H,96,105)(H,97,107)(H3,93,94,108);8-9,13-14,17-24,31,35,42H,4-7,10-12,15-16,25-30,49H2,1-3H3,(H2,50,55)(H,53,63)(H,54,61)(H,57,60)(H3,51,52,62)/t77-,78?,79-,80-;35-,42+/m01/s1
• InChIKey: HHDOLMVVNTWJJW-FECWINEUSA-N
• XLogP: 14.62
• TPSA: 601.13 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 82
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2524.13
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide?

The IUPAC name of [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide (CID 158477828) is [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide.

What is the SMILES notation for [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide?

The canonical SMILES for [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide is CCCCCCc1cc(N)cc2ccn(Cc3ccc(CN4CC5(C4)CN(C(=O)COc4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCC(=O)C6Cc7ccccc7C#Cc7ccccc76)C(C)C)cc4)CCO5)cc3OC)c12.CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc2)cc1.

What is the InChIKey of [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide?

The InChIKey is HHDOLMVVNTWJJW-FECWINEUSA-N. The full InChI is InChI=1S/C91H123N9O19.C48H64N10O6/c1-6-7-8-9-18-71-54-74(92)55-72-31-34-99(88(71)72)60-73-24-21-67(53-84(73)110-5)59-98-62-91(63-98)64-100(35-37-119-91)87(106)61-118-75-27-22-66(23-28-75)52-82(102)79(20-14-33-94-90(93)108)97-89(107)77(65(2)3)57-83(103)80(96-86(105)30-29-81(101)78-56-70-17-11-10-15-68(70)25-26-69-16-12-13-19-76(69)78)58-95-85(104)32-36-111-40-41-113-44-45-115-48-49-117-51-50-116-47-46-114-43-42-112-39-38-109-4;1-4-5-15-40-56-43-44(37-13-8-9-14-38(37)55-45(43)50)58(40)29-33-19-17-32(18-20-33)28-53-48(63)64-30-34-21-23-36(24-22-34)54-46(61)35(12-11-26-52-47(51)62)27-39(59)42(31(2)3)57-41(60)16-7-6-10-25-49/h10-13,15-17,19,21-24,27-28,31,34,53-55,65,77-80H,6-9,14,18,20,29-30,32-33,35-52,56-64,92H2,1-5H3,(H,95,104)(H,96,105)(H,97,107)(H3,93,94,108);8-9,13-14,17-24,31,35,42H,4-7,10-12,15-16,25-30,49H2,1-3H3,(H2,50,55)(H,53,63)(H,54,61)(H,57,60)(H3,51,52,62)/t77-,78?,79-,80-;35-,42+/m01/s1.

What are the key properties of [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide?

[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide has a molecular weight of 2524.13 g/mol, XLogP of 14.62, 82 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate;(2S,5S)-N-[(3S)-1-[4-[2-[2-[[4-[(5-amino-7-hexylindol-1-yl)methyl]-3-methoxyphenyl]methyl]-5-oxa-2,8-diazaspiro[3.5]nonan-8-yl]-2-oxoethoxy]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]-6-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-5-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]-2-propan-2-ylhexanamide is sourced from PubChem (CID 158477828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).