(2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide

C68H93N11O18S2 — CID 167675224

About (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide

(2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide (PubChem CID 167675224) has the molecular formula C68H93N11O18S2 and a molecular weight of 1416.68 g/mol. Its IUPAC name is (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide
• PubChem CID: 167675224
• Molecular Formula: C68H93N11O18S2
• Molecular Weight: 1416.68 g/mol
• Exact Mass: 1415.61
• IUPAC Name: (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(=O)NCc3ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCN4C(=O)CC(SC(C)(C)C)C4=O)C(C)C)cc3)CC(=O)[C@H](CSc3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C68H93N11O18S2/c1-10-34(4)59-64(95)71-28-55(89)73-46-32-98-65-44(43-16-15-41(81)24-45(43)74-65)20-38(62(93)70-29-56(90)76-59)21-50(85)60(36(6)51(86)31-80)77-63(94)47-25-42(82)30-79(47)66(96)39(22-48(46)83)23-54(88)69-27-37-11-13-40(14-12-37)72-61(92)35(5)19-49(84)58(33(2)3)75-53(87)17-18-78-57(91)26-52(67(78)97)99-68(7,8)9/h11-16,24,33-36,38-39,42,46-47,51-52,58-60,74,80-82,86H,10,17-23,25-32H2,1-9H3,(H,69,88)(H,70,93)(H,71,95)(H,72,92)(H,73,89)(H,75,87)(H,76,90)(H,77,94)/t34-,35+,36-,38+,39-,42+,46-,47-,51-,52?,58-,59-,60-/m0/s1
• InChIKey: VDKOTGWNTRMMOT-CFSDFKCGSA-N
• XLogP: 0.80
• TPSA: 438.41 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.68
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide (CID 167675224) is (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(=O)NCc3ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCN4C(=O)CC(SC(C)(C)C)C4=O)C(C)C)cc3)CC(=O)[C@H](CSc3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide?

The InChIKey is VDKOTGWNTRMMOT-CFSDFKCGSA-N. The full InChI is InChI=1S/C68H93N11O18S2/c1-10-34(4)59-64(95)71-28-55(89)73-46-32-98-65-44(43-16-15-41(81)24-45(43)74-65)20-38(62(93)70-29-56(90)76-59)21-50(85)60(36(6)51(86)31-80)77-63(94)47-25-42(82)30-79(47)66(96)39(22-48(46)83)23-54(88)69-27-37-11-13-40(14-12-37)72-61(92)35(5)19-49(84)58(33(2)3)75-53(87)17-18-78-57(91)26-52(67(78)97)99-68(7,8)9/h11-16,24,33-36,38-39,42,46-47,51-52,58-60,74,80-82,86H,10,17-23,25-32H2,1-9H3,(H,69,88)(H,70,93)(H,71,95)(H,72,92)(H,73,89)(H,75,87)(H,76,90)(H,77,94)/t34-,35+,36-,38+,39-,42+,46-,47-,51-,52?,58-,59-,60-/m0/s1.

What are the key properties of (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide?

(2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide has a molecular weight of 1416.68 g/mol, XLogP of 0.80, 20 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[4-[[[2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-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-4-yl]acetyl]amino]methyl]phenyl]-5-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-2,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 167675224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).