ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate

C39H57N7O11 — CID 16748576

IUPACethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)OC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(C)C)[C@@H](C)O
InChIInChI=1S/C39H57N7O11/c1-5-55-33(50)21-42-39(54)57-22-28-13-10-18-46(28)38(53)35(25(4)47)44-31(48)20-41-37(52)34(24(2)3)45-36(51)30(14-8-9-17-40)43-32(49)23-56-29-16-15-26-11-6-7-12-27(26)19-29/h6-7,11-12,15-16,19,24-25,28,30,34-35,47H,5,8-10,13-14,17-18,20-23,40H2,1-4H3,(H,41,52)(H,42,54)(H,43,49)(H,44,48)(H,45,51)/t25-,28+,30+,34+,35+/m1/s1
InChIKeyYDKMMAHTBIFHHI-KRTSLMBKSA-N
MW799.92 g/mol
LogP0.24
Rot. Bonds22

About ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate

ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate (PubChem CID 16748576) has the molecular formula C39H57N7O11 and a molecular weight of 799.92 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate
PubChem CID16748576
Molecular FormulaC39H57N7O11
Molecular Weight799.92 g/mol
Exact Mass799.41
IUPAC Nameethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)OC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(C)C)[C@@H](C)O
InChIInChI=1S/C39H57N7O11/c1-5-55-33(50)21-42-39(54)57-22-28-13-10-18-46(28)38(53)35(25(4)47)44-31(48)20-41-37(52)34(24(2)3)45-36(51)30(14-8-9-17-40)43-32(49)23-56-29-16-15-26-11-6-7-12-27(26)19-29/h6-7,11-12,15-16,19,24-25,28,30,34-35,47H,5,8-10,13-14,17-18,20-23,40H2,1-4H3,(H,41,52)(H,42,54)(H,43,49)(H,44,48)(H,45,51)/t25-,28+,30+,34+,35+/m1/s1
InChIKeyYDKMMAHTBIFHHI-KRTSLMBKSA-N
XLogP0.24
TPSA256.82 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.92
LogP ≤ 50.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate (CID 16748576) is ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate is CCOC(=O)CNC(=O)OC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(C)C)[C@@H](C)O.
What is the InChIKey of ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate?
The InChIKey is YDKMMAHTBIFHHI-KRTSLMBKSA-N. The full InChI is InChI=1S/C39H57N7O11/c1-5-55-33(50)21-42-39(54)57-22-28-13-10-18-46(28)38(53)35(25(4)47)44-31(48)20-41-37(52)34(24(2)3)45-36(51)30(14-8-9-17-40)43-32(49)23-56-29-16-15-26-11-6-7-12-27(26)19-29/h6-7,11-12,15-16,19,24-25,28,30,34-35,47H,5,8-10,13-14,17-18,20-23,40H2,1-4H3,(H,41,52)(H,42,54)(H,43,49)(H,44,48)(H,45,51)/t25-,28+,30+,34+,35+/m1/s1.
What are the key properties of ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate?
ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate has a molecular weight of 799.92 g/mol, XLogP of 0.24, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[(2-naphthalen-2-yloxyacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]pyrrolidin-2-yl]methoxycarbonylamino]acetate is sourced from PubChem (CID 16748576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).