tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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

C53H77N9O16S — CID 159507960

About tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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

tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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 159507960) has the molecular formula C53H77N9O16S and a molecular weight of 1128.31 g/mol. Its IUPAC name is tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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: tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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: 159507960
• Molecular Formula: C53H77N9O16S
• Molecular Weight: 1128.31 g/mol
• Exact Mass: 1127.52
• IUPAC Name: tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C3(CCCCCCNC(=O)OC(C)(C)C)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/C53H77N9O16S/c1-7-27(2)44-49(74)57-22-42(69)58-36-26-79(76)50-34-16-30(47(72)56-23-43(70)60-44)18-39(66)45(28(3)40(67)25-63)61-48(73)37-20-31(64)24-62(37)53(46(71)29(17-38(36)65)19-41(54)68,77-32-12-13-33(34)35(21-32)59-50)14-10-8-9-11-15-55-51(75)78-52(4,5)6/h12-13,21,27-31,36-37,40,44-45,59,63-64,67H,7-11,14-20,22-26H2,1-6H3,(H2,54,68)(H,55,75)(H,56,72)(H,57,74)(H,58,69)(H,60,70)(H,61,73)/t27-,28-,29-,30-,31?,36?,37-,40-,44-,45-,53?,79+/m0/s1
• InChIKey: DDCKYKDVPMEGQS-BJSVMKKQSA-N
• XLogP: -0.84
• TPSA: 384.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.31
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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 tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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 159507960) is tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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 tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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 tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C3(CCCCCCNC(=O)OC(C)(C)C)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 tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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 DDCKYKDVPMEGQS-BJSVMKKQSA-N. The full InChI is InChI=1S/C53H77N9O16S/c1-7-27(2)44-49(74)57-22-42(69)58-36-26-79(76)50-34-16-30(47(72)56-23-43(70)60-44)18-39(66)45(28(3)40(67)25-63)61-48(73)37-20-31(64)24-62(37)53(46(71)29(17-38(36)65)19-41(54)68,77-32-12-13-33(34)35(21-32)59-50)14-10-8-9-11-15-55-51(75)78-52(4,5)6/h12-13,21,27-31,36-37,40,44-45,59,63-64,67H,7-11,14-20,22-26H2,1-6H3,(H2,54,68)(H,55,75)(H,56,72)(H,57,74)(H,58,69)(H,60,70)(H,61,73)/t27-,28-,29-,30-,31?,36?,37-,40-,44-,45-,53?,79+/m0/s1.

What are the key properties of tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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?

tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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 1128.31 g/mol, XLogP of -0.84, 14 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(6S,9S,12S,18S,26R,36S)-36-(2-amino-2-oxoethyl)-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-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 159507960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).