5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate

C31H51N5O11 — CID 6481491

IUPAC5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate
SMILESCCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OC
InChIInChI=1S/C31H51N5O11/c1-8-11-20(26(39)28(41)32-16-23(37)33-21(30(43)45-7)13-14-24(38)46-9-2)34-27(40)22-12-10-15-36(22)29(42)25(19(5)6)35-31(44)47-17-18(3)4/h18-22,25H,8-17H2,1-7H3,(H,32,41)(H,33,37)(H,34,40)(H,35,44)/t20?,21-,22?,25-/m0/s1
InChIKeyRKHHNIQROYTCBS-SEEQCCGUSA-N
MW669.77 g/mol
LogP0.36
Rot. Bonds19

About 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate

5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate (PubChem CID 6481491) has the molecular formula C31H51N5O11 and a molecular weight of 669.77 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate
PubChem CID6481491
Molecular FormulaC31H51N5O11
Molecular Weight669.77 g/mol
Exact Mass669.36
IUPAC Name5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate
SMILESCCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OC
InChIInChI=1S/C31H51N5O11/c1-8-11-20(26(39)28(41)32-16-23(37)33-21(30(43)45-7)13-14-24(38)46-9-2)34-27(40)22-12-10-15-36(22)29(42)25(19(5)6)35-31(44)47-17-18(3)4/h18-22,25H,8-17H2,1-7H3,(H,32,41)(H,33,37)(H,34,40)(H,35,44)/t20?,21-,22?,25-/m0/s1
InChIKeyRKHHNIQROYTCBS-SEEQCCGUSA-N
XLogP0.36
TPSA215.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.77
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate (CID 6481491) is 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate is CCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OCC)C(=O)OC.
What is the InChIKey of 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate?
The InChIKey is RKHHNIQROYTCBS-SEEQCCGUSA-N. The full InChI is InChI=1S/C31H51N5O11/c1-8-11-20(26(39)28(41)32-16-23(37)33-21(30(43)45-7)13-14-24(38)46-9-2)34-27(40)22-12-10-15-36(22)29(42)25(19(5)6)35-31(44)47-17-18(3)4/h18-22,25H,8-17H2,1-7H3,(H,32,41)(H,33,37)(H,34,40)(H,35,44)/t20?,21-,22?,25-/m0/s1.
What are the key properties of 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate?
5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate has a molecular weight of 669.77 g/mol, XLogP of 0.36, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate is sourced from PubChem (CID 6481491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).