N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide

C63H92N14O18S — CID 74222720

About N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide

N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide (PubChem CID 74222720) has the molecular formula C63H92N14O18S and a molecular weight of 1365.58 g/mol. Its IUPAC name is N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide.

Molecular Properties

• Compound Name: N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
• PubChem CID: 74222720
• Molecular Formula: C63H92N14O18S
• Molecular Weight: 1365.58 g/mol
• Exact Mass: 1364.64
• IUPAC Name: N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4c(CN5CCC(CCNC(=O)CCCCCNC(=O)CCCCCN6C(=O)C=CC6=O)CC5)c(O)ccc34)S(=O)C[C@@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@H](C)[C@H](O)CO)C(=O)N2
• InChI: InChI=1S/C63H92N14O18S/c1-4-34(2)54-60(92)68-28-50(85)69-43-33-96(95)62-39(26-41(57(89)67-29-51(86)72-54)70-61(93)55(35(3)46(81)32-78)73-59(91)44-25-37(79)30-77(44)63(94)42(27-47(64)82)71-58(43)90)38-13-14-45(80)40(56(38)74-62)31-75-23-18-36(19-24-75)17-21-66-49(84)11-7-5-9-20-65-48(83)12-8-6-10-22-76-52(87)15-16-53(76)88/h13-16,34-37,41-44,46,54-55,74,78-81H,4-12,17-33H2,1-3H3,(H2,64,82)(H,65,83)(H,66,84)(H,67,89)(H,68,92)(H,69,85)(H,70,93)(H,71,90)(H,72,86)(H,73,91)/t34-,35+,37+,41+,42-,43+,44-,46+,54-,55-,96?/m0/s1
• InChIKey: FAJODABMBLDAFX-QUVNPUTJSA-N
• XLogP: -4.04
• TPSA: 479.70 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.58
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?

The IUPAC name of N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide (CID 74222720) is N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide.

What is the SMILES notation for N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?

The canonical SMILES for N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4c(CN5CCC(CCNC(=O)CCCCCNC(=O)CCCCCN6C(=O)C=CC6=O)CC5)c(O)ccc34)S(=O)C[C@@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@H](C)[C@H](O)CO)C(=O)N2.

What is the InChIKey of N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?

The InChIKey is FAJODABMBLDAFX-QUVNPUTJSA-N. The full InChI is InChI=1S/C63H92N14O18S/c1-4-34(2)54-60(92)68-28-50(85)69-43-33-96(95)62-39(26-41(57(89)67-29-51(86)72-54)70-61(93)55(35(3)46(81)32-78)73-59(91)44-25-37(79)30-77(44)63(94)42(27-47(64)82)71-58(43)90)38-13-14-45(80)40(56(38)74-62)31-75-23-18-36(19-24-75)17-21-66-49(84)11-7-5-9-20-65-48(83)12-8-6-10-22-76-52(87)15-16-53(76)88/h13-16,34-37,41-44,46,54-55,74,78-81H,4-12,17-33H2,1-3H3,(H2,64,82)(H,65,83)(H,66,84)(H,67,89)(H,68,92)(H,69,85)(H,70,93)(H,71,90)(H,72,86)(H,73,91)/t34-,35+,37+,41+,42-,43+,44-,46+,54-,55-,96?/m0/s1.

What are the key properties of N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide?

N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide has a molecular weight of 1365.58 g/mol, XLogP of -4.04, 24 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide is sourced from PubChem (CID 74222720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).