(2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide

C65H87N11O20S — CID 164966190

About (2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide

(2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide (PubChem CID 164966190) has the molecular formula C65H87N11O20S and a molecular weight of 1374.53 g/mol. Its IUPAC name is (2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide
• PubChem CID: 164966190
• Molecular Formula: C65H87N11O20S
• Molecular Weight: 1374.53 g/mol
• Exact Mass: 1373.58
• IUPAC Name: (2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-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]3CC(O)CN3C(=O)[C@H](CC(=O)NCc3ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCN4C(=O)CC(C)C4=O)C(C)C)cc3)CC(=O)[C@H](CS(=O)(=O)c3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C65H87N11O20S/c1-8-32(4)57-62(92)68-26-53(86)70-45-30-97(95,96)63-43(42-14-13-40(78)23-44(42)71-63)19-37(60(90)67-27-54(87)73-57)20-49(82)58(35(7)50(83)29-77)74-61(91)46-24-41(79)28-76(46)65(94)38(21-47(45)80)22-52(85)66-25-36-9-11-39(12-10-36)69-59(89)33(5)17-48(81)56(31(2)3)72-51(84)15-16-75-55(88)18-34(6)64(75)93/h9-14,23,31-35,37-38,41,45-46,50,56-58,71,77-79,83H,8,15-22,24-30H2,1-7H3,(H,66,85)(H,67,90)(H,68,92)(H,69,89)(H,70,86)(H,72,84)(H,73,87)(H,74,91)/t32-,33+,34?,35-,37+,38-,41?,45-,46-,50-,56-,57-,58-/m0/s1
• InChIKey: CWSUCRAZOHINFB-RTSWOOJRSA-N
• XLogP: -1.78
• TPSA: 472.55 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.53
LogP ≤ 5	-1.78
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,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?

The IUPAC name of (2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide (CID 164966190) is (2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-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]3CC(O)CN3C(=O)[C@H](CC(=O)NCc3ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCN4C(=O)CC(C)C4=O)C(C)C)cc3)CC(=O)[C@H](CS(=O)(=O)c3[nH]c4cc(O)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of (2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?

The InChIKey is CWSUCRAZOHINFB-RTSWOOJRSA-N. The full InChI is InChI=1S/C65H87N11O20S/c1-8-32(4)57-62(92)68-26-53(86)70-45-30-97(95,96)63-43(42-14-13-40(78)23-44(42)71-63)19-37(60(90)67-27-54(87)73-57)20-49(82)58(35(7)50(83)29-77)74-61(91)46-24-41(79)28-76(46)65(94)38(21-47(45)80)22-52(85)66-25-36-9-11-39(12-10-36)69-59(89)33(5)17-48(81)56(31(2)3)72-51(84)15-16-75-55(88)18-34(6)64(75)93/h9-14,23,31-35,37-38,41,45-46,50,56-58,71,77-79,83H,8,15-22,24-30H2,1-7H3,(H,66,85)(H,67,90)(H,68,92)(H,69,89)(H,70,86)(H,72,84)(H,73,87)(H,74,91)/t32-,33+,34?,35-,37+,38-,41?,45-,46-,50-,56-,57-,58-/m0/s1.

What are the key properties of (2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?

(2R,5S)-N-[4-[[[2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide has a molecular weight of 1374.53 g/mol, XLogP of -1.78, 19 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,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,27,30,33,36,39-decaoxo-27λ6-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]-2,6-dimethyl-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide is sourced from PubChem (CID 164966190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).