tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate

C39H45N9O6 — CID 44531120

IUPACtert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C39H45N9O6/c1-6-53-37(52)30(20-25-12-9-11-23-10-7-8-13-28(23)25)45-36(51)29(18-19-31(49)54-39(2,3)4)44-35(50)24-14-16-27(17-15-24)48(5)22-26-21-42-34-32(43-26)33(40)46-38(41)47-34/h7-17,21,29-30H,6,18-20,22H2,1-5H3,(H,44,50)(H,45,51)(H4,40,41,42,46,47)/t29-,30-/m0/s1
InChIKeyNGGHXNKNYCBLLL-KYJUHHDHSA-N
MW735.85 g/mol
LogP3.88
Rot. Bonds14

About tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate

tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate (PubChem CID 44531120) has the molecular formula C39H45N9O6 and a molecular weight of 735.85 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
PubChem CID44531120
Molecular FormulaC39H45N9O6
Molecular Weight735.85 g/mol
Exact Mass735.35
IUPAC Nametert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILESCCOC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C39H45N9O6/c1-6-53-37(52)30(20-25-12-9-11-23-10-7-8-13-28(23)25)45-36(51)29(18-19-31(49)54-39(2,3)4)44-35(50)24-14-16-27(17-15-24)48(5)22-26-21-42-34-32(43-26)33(40)46-38(41)47-34/h7-17,21,29-30H,6,18-20,22H2,1-5H3,(H,44,50)(H,45,51)(H4,40,41,42,46,47)/t29-,30-/m0/s1
InChIKeyNGGHXNKNYCBLLL-KYJUHHDHSA-N
XLogP3.88
TPSA217.64 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.85
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate (CID 44531120) is tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate is CCOC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
The InChIKey is NGGHXNKNYCBLLL-KYJUHHDHSA-N. The full InChI is InChI=1S/C39H45N9O6/c1-6-53-37(52)30(20-25-12-9-11-23-10-7-8-13-28(23)25)45-36(51)29(18-19-31(49)54-39(2,3)4)44-35(50)24-14-16-27(17-15-24)48(5)22-26-21-42-34-32(43-26)33(40)46-38(41)47-34/h7-17,21,29-30H,6,18-20,22H2,1-5H3,(H,44,50)(H,45,51)(H4,40,41,42,46,47)/t29-,30-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate?
tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate has a molecular weight of 735.85 g/mol, XLogP of 3.88, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1-ethoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 44531120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).