ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate

C38H63BrN4O9 — CID 54584261

IUPACethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)C(C)C
InChIInChI=1S/C38H63BrN4O9/c1-13-51-37(49)30(23(4)5)41(11)34(46)27-18-17-21-43(27)36(48)32(25(8)9)52-38(50)31(24(6)7)42(12)35(47)29(22(2)3)40-33(45)26(10)28(44)19-15-14-16-20-39/h22-32,44H,13-15,17-19,21H2,1-12H3,(H,40,45)/t26-,27-,28+,29-,30-,31-,32-/m0/s1
InChIKeyXFJWITCKHVUBEG-OPSDFPEKSA-N
MW799.84 g/mol
LogP3.74
Rot. Bonds19

About ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate

ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate (PubChem CID 54584261) has the molecular formula C38H63BrN4O9 and a molecular weight of 799.84 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate
PubChem CID54584261
Molecular FormulaC38H63BrN4O9
Molecular Weight799.84 g/mol
Exact Mass798.38
IUPAC Nameethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)C(C)C
InChIInChI=1S/C38H63BrN4O9/c1-13-51-37(49)30(23(4)5)41(11)34(46)27-18-17-21-43(27)36(48)32(25(8)9)52-38(50)31(24(6)7)42(12)35(47)29(22(2)3)40-33(45)26(10)28(44)19-15-14-16-20-39/h22-32,44H,13-15,17-19,21H2,1-12H3,(H,40,45)/t26-,27-,28+,29-,30-,31-,32-/m0/s1
InChIKeyXFJWITCKHVUBEG-OPSDFPEKSA-N
XLogP3.74
TPSA162.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500799.84
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate with MolForge

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Related Compounds

Microcolin M
CID 139291861
Veraguamide A
CID 53355336
Veraguamide E
CID 53355451
Veraguamide B
CID 53355337
(3R,6S,9S,13S,16S,19S,22S)-3-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-7,12,12,20-tetramethyl-13-pent-4-ynyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
CID 71449228
Veraguamide D
CID 53355450
Companeramide A
CID 122177432
Companeramide B
CID 122177433
Veraguamide C
CID 53355338
Veraguamide K
CID 54587194
cyclo[Chg-D-N(Me)Ser-Pro-Ile-N(Me)Val-Leu-N(Me)Val(3-OH)-D-OaIle-N(Me)Val]
CID 73352969
Veraguamide I, (rel)-
CID 53355570

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate (CID 54584261) is ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate is CCOC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@H](O)CCCC#CBr)C(C)C)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate?
The InChIKey is XFJWITCKHVUBEG-OPSDFPEKSA-N. The full InChI is InChI=1S/C38H63BrN4O9/c1-13-51-37(49)30(23(4)5)41(11)34(46)27-18-17-21-43(27)36(48)32(25(8)9)52-38(50)31(24(6)7)42(12)35(47)29(22(2)3)40-33(45)26(10)28(44)19-15-14-16-20-39/h22-32,44H,13-15,17-19,21H2,1-12H3,(H,40,45)/t26-,27-,28+,29-,30-,31-,32-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate?
ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate has a molecular weight of 799.84 g/mol, XLogP of 3.74, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-[(2S)-2-[(2S)-2-[[(2S)-2-[[(2S,3R)-8-bromo-3-hydroxy-2-methyloct-7-ynoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]oxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 54584261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).