About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (PubChem CID 159590614) has the molecular formula C192H261F2N31O26
and a molecular weight of 3457.39 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate.
Frequently Asked Questions
What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate?
The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate (CID 159590614) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(C(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCC(F)(F)CNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(C(=O)NCCCC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.
What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate?
The InChIKey is MKEQBLVNDFHHAH-WBVYIRIUSA-N. The full InChI is InChI=1S/C68H92N10O9.C67H90F2N12O9.C57H79N9O8/c1-7-32-78(33-8-2)67(85)53-36-51-27-28-52(38-60(51)75-62(69)39-53)65(83)74-55-37-54-43-77(34-29-58(54)73-41-55)42-48-23-25-50(26-24-48)64(82)71-30-14-18-63(81)87-44-49-21-19-47(20-22-49)35-61(80)59(17-13-31-72-68(70)86)76-66(84)57(46(5)6)40-56(79)16-12-10-9-11-15-45(3)4;1-7-29-81(30-8-2)64(87)51-32-48-23-24-50(34-56(48)78-58(70)36-51)63(86)77-54-33-52-39-80(31-27-55(52)73-37-54)38-45-17-21-47(22-18-45)61(84)74-41-67(68,69)42-75-66(89)90-40-46-19-25-53(26-20-46)76-62(85)49(15-13-28-72-65(71)88)35-57(82)60(44(5)6)79-59(83)16-12-10-9-11-14-43(3)4;1-7-25-65(26-8-2)55(71)43-29-41-21-22-42(31-50(41)63-52(58)32-43)53(69)62-45-30-44-35-66(27-23-48(44)61-34-45)57(73)74-36-40-19-17-39(18-20-40)28-51(68)49(16-13-24-60-56(59)72)64-54(70)47(38(5)6)33-46(67)15-12-10-9-11-14-37(3)4/h19-28,36-38,41,45-46,57,59H,7-18,29-35,39-40,42-44H2,1-6H3,(H2,69,75)(H,71,82)(H,74,83)(H,76,84)(H3,70,72,86);17-26,32-34,37,43-44,49,60H,7-16,27-31,35-36,38-42H2,1-6H3,(H2,70,78)(H,74,84)(H,75,89)(H,76,85)(H,77,86)(H,79,83)(H3,71,72,88);17-22,29-31,34,37-38,47,49H,7-16,23-28,32-33,35-36H2,1-6H3,(H2,58,63)(H,62,69)(H,64,70)(H3,59,60,72)/t57-,59-;49-,60+;47-,49-/m010/s1.
What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate?
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate has a molecular weight of 3457.39 g/mol, XLogP of 28.28, 97 rotatable bonds, 19 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 159590614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).