(2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide

C73H94N12O22S2 — CID 147336142

About (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide

(2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide (PubChem CID 147336142) has the molecular formula C73H94N12O22S2 and a molecular weight of 1555.75 g/mol. Its IUPAC name is (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide
• PubChem CID: 147336142
• Molecular Formula: C73H94N12O22S2
• Molecular Weight: 1555.75 g/mol
• Exact Mass: 1554.60
• IUPAC Name: (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(CS(=O)c3[nH]c4cc(OCc5ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCC(=O)CCOc6ccc(-c7nnc(S(C)(=O)=O)o7)cc6)C(C)C)cc5)ccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C73H94N12O22S2/c1-8-38(4)64-69(100)76-31-61(95)78-53-36-108(102)71-51(25-43(67(98)75-32-62(96)81-64)26-57(91)65(40(6)58(92)34-86)82-68(99)54-29-47(88)33-85(54)72(101)44(27-55(53)89)28-59(74)93)50-21-20-49(30-52(50)79-71)106-35-41-12-16-45(17-13-41)77-66(97)39(5)24-56(90)63(37(2)3)80-60(94)11-9-10-46(87)22-23-105-48-18-14-42(15-19-48)70-83-84-73(107-70)109(7,103)104/h12-21,30,37-40,43-44,47,53-54,58,63-65,79,86,88,92H,8-11,22-29,31-36H2,1-7H3,(H2,74,93)(H,75,98)(H,76,100)(H,77,97)(H,78,95)(H,80,94)(H,81,96)(H,82,99)/t38-,39+,40-,43?,44-,47?,53?,54-,58-,63-,64-,65-,108?/m0/s1
• InChIKey: DCPFYVYZWYRCOF-PMADNYSOSA-N
• XLogP: 0.47
• TPSA: 520.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1555.75
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide?

The IUPAC name of (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide (CID 147336142) is (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(CS(=O)c3[nH]c4cc(OCc5ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCC(=O)CCOc6ccc(-c7nnc(S(C)(=O)=O)o7)cc6)C(C)C)cc5)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide?

The InChIKey is DCPFYVYZWYRCOF-PMADNYSOSA-N. The full InChI is InChI=1S/C73H94N12O22S2/c1-8-38(4)64-69(100)76-31-61(95)78-53-36-108(102)71-51(25-43(67(98)75-32-62(96)81-64)26-57(91)65(40(6)58(92)34-86)82-68(99)54-29-47(88)33-85(54)72(101)44(27-55(53)89)28-59(74)93)50-21-20-49(30-52(50)79-71)106-35-41-12-16-45(17-13-41)77-66(97)39(5)24-56(90)63(37(2)3)80-60(94)11-9-10-46(87)22-23-105-48-18-14-42(15-19-48)70-83-84-73(107-70)109(7,103)104/h12-21,30,37-40,43-44,47,53-54,58,63-65,79,86,88,92H,8-11,22-29,31-36H2,1-7H3,(H2,74,93)(H,75,98)(H,76,100)(H,77,97)(H,78,95)(H,80,94)(H,81,96)(H,82,99)/t38-,39+,40-,43?,44-,47?,53?,54-,58-,63-,64-,65-,108?/m0/s1.

What are the key properties of (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide?

(2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide has a molecular weight of 1555.75 g/mol, XLogP of 0.47, 27 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[4-[[(4S,10S,13S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]phenyl]-2,6-dimethyl-5-[[7-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-oxoheptanoyl]amino]-4-oxoheptanamide is sourced from PubChem (CID 147336142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).