(2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide

C61H82N14O18S2 — CID 155090734

About (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide

(2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide (PubChem CID 155090734) has the molecular formula C61H82N14O18S2 and a molecular weight of 1363.54 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide
• PubChem CID: 155090734
• Molecular Formula: C61H82N14O18S2
• Molecular Weight: 1363.54 g/mol
• Exact Mass: 1362.54
• IUPAC Name: (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide
• SMILES: CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN3C(=O)CC(S)C3=O)C(C)C)cc1)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2
• InChI: InChI=1S/C61H82N14O18S2/c1-7-29(4)50-56(88)64-23-46(81)67-40-27-95(93)59-36(35-10-8-9-11-37(35)70-59)19-38(53(85)63-24-47(82)72-50)68-58(90)51(30(5)42(78)26-76)73-55(87)41-18-34(77)25-75(41)60(91)39(69-54(40)86)20-45(80)62-22-32-12-14-33(15-13-32)66-52(84)31(6)65-57(89)49(28(2)3)71-44(79)16-17-74-48(83)21-43(94)61(74)92/h8-15,28-31,34,38-43,49-51,70,76-78,94H,7,16-27H2,1-6H3,(H,62,80)(H,63,85)(H,64,88)(H,65,89)(H,66,84)(H,67,81)(H,68,90)(H,69,86)(H,71,79)(H,72,82)(H,73,87)/t29?,30?,31-,34?,38?,39?,40?,41?,42?,43?,49-,50?,51?,95?/m0/s1
• InChIKey: BLSGHOJXERKRCQ-PZWKVFPASA-N
• XLogP: -4.76
• TPSA: 471.34 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.54
LogP ≤ 5	-4.76
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide?

The IUPAC name of (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide (CID 155090734) is (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide is CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCN3C(=O)CC(S)C3=O)C(C)C)cc1)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(O)CO)C(=O)N2.

What is the InChIKey of (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide?

The InChIKey is BLSGHOJXERKRCQ-PZWKVFPASA-N. The full InChI is InChI=1S/C61H82N14O18S2/c1-7-29(4)50-56(88)64-23-46(81)67-40-27-95(93)59-36(35-10-8-9-11-37(35)70-59)19-38(53(85)63-24-47(82)72-50)68-58(90)51(30(5)42(78)26-76)73-55(87)41-18-34(77)25-75(41)60(91)39(69-54(40)86)20-45(80)62-22-32-12-14-33(15-13-32)66-52(84)31(6)65-57(89)49(28(2)3)71-44(79)16-17-74-48(83)21-43(94)61(74)92/h8-15,28-31,34,38-43,49-51,70,76-78,94H,7,16-27H2,1-6H3,(H,62,80)(H,63,85)(H,64,88)(H,65,89)(H,66,84)(H,67,81)(H,68,90)(H,69,86)(H,71,79)(H,72,82)(H,73,87)/t29?,30?,31-,34?,38?,39?,40?,41?,42?,43?,49-,50?,51?,95?/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide?

(2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide has a molecular weight of 1363.54 g/mol, XLogP of -4.76, 18 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[4-[[[2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 155090734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).