(2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate

C54H70N10O19S — CID 158129504

About (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate

(2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate (PubChem CID 158129504) has the molecular formula C54H70N10O19S and a molecular weight of 1195.27 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate
• PubChem CID: 158129504
• Molecular Formula: C54H70N10O19S
• Molecular Weight: 1195.27 g/mol
• Exact Mass: 1194.45
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)C3COC(=O)O3)NC(=O)[C@@H]3CC(O)CN3C3(CCCCCCNC(=O)ON4C(=O)CCC4=O)Oc4ccc5c(c([nH]c5c4)S(=O)CC(NC(=O)CNC1=O)C(=O)C[C@@H](CC(N)=O)C3=O)C2
• InChI: InChI=1S/C54H70N10O19S/c1-4-26(2)45-50(76)58-21-41(69)59-35-25-84(79)51-33-15-29(48(74)57-22-42(70)61-45)17-38(67)46(27(3)39-24-80-53(78)81-39)62-49(75)36-19-30(65)23-63(36)54(47(73)28(16-37(35)66)18-40(55)68,82-31-9-10-32(33)34(20-31)60-51)13-7-5-6-8-14-56-52(77)83-64-43(71)11-12-44(64)72/h9-10,20,26-30,35-36,39,45-46,60,65H,4-8,11-19,21-25H2,1-3H3,(H2,55,68)(H,56,77)(H,57,74)(H,58,76)(H,59,69)(H,61,70)(H,62,75)/t26-,27-,28-,29?,30?,35?,36-,39?,45-,46-,54?,84?/m0/s1
• InChIKey: UNNZUDAKGYQRTM-DUHYSOISSA-N
• XLogP: -1.39
• TPSA: 416.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.27
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate (CID 158129504) is (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)C3COC(=O)O3)NC(=O)[C@@H]3CC(O)CN3C3(CCCCCCNC(=O)ON4C(=O)CCC4=O)Oc4ccc5c(c([nH]c5c4)S(=O)CC(NC(=O)CNC1=O)C(=O)C[C@@H](CC(N)=O)C3=O)C2.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate?

The InChIKey is UNNZUDAKGYQRTM-DUHYSOISSA-N. The full InChI is InChI=1S/C54H70N10O19S/c1-4-26(2)45-50(76)58-21-41(69)59-35-25-84(79)51-33-15-29(48(74)57-22-42(70)61-45)17-38(67)46(27(3)39-24-80-53(78)81-39)62-49(75)36-19-30(65)23-63(36)54(47(73)28(16-37(35)66)18-40(55)68,82-31-9-10-32(33)34(20-31)60-51)13-7-5-6-8-14-56-52(77)83-64-43(71)11-12-44(64)72/h9-10,20,26-30,35-36,39,45-46,60,65H,4-8,11-19,21-25H2,1-3H3,(H2,55,68)(H,56,77)(H,57,74)(H,58,76)(H,59,69)(H,61,70)(H,62,75)/t26-,27-,28-,29?,30?,35?,36-,39?,45-,46-,54?,84?/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate?

(2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate has a molecular weight of 1195.27 g/mol, XLogP of -1.39, 14 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) N-[6-[(6S,9S,18S,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-9-[(1R)-1-(2-oxo-1,3-dioxolan-4-yl)ethyl]-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-1-yl]hexyl]carbamate is sourced from PubChem (CID 158129504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).