tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate

C41H53N5O7 — CID 67088249

IUPACtert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12
InChIInChI=1S/C41H53N5O7/c1-8-51-39(52-9-2)28(3)46(26-32-21-15-19-30-17-11-13-23-34(30)32)38(49)35(24-37(48)53-41(4,5)6)43-36(47)27-45(7)44-40(50)42-25-31-20-14-18-29-16-10-12-22-33(29)31/h10-23,28,35,39H,8-9,24-27H2,1-7H3,(H,43,47)(H2,42,44,50)/t28-,35-/m0/s1
InChIKeyWVSPISRERJSUQX-WJVKJDHCSA-N
MW727.90 g/mol
LogP5.67
Rot. Bonds17

About tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate

tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate (PubChem CID 67088249) has the molecular formula C41H53N5O7 and a molecular weight of 727.90 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
PubChem CID67088249
Molecular FormulaC41H53N5O7
Molecular Weight727.90 g/mol
Exact Mass727.39
IUPAC Nametert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12
InChIInChI=1S/C41H53N5O7/c1-8-51-39(52-9-2)28(3)46(26-32-21-15-19-30-17-11-13-23-34(30)32)38(49)35(24-37(48)53-41(4,5)6)43-36(47)27-45(7)44-40(50)42-25-31-20-14-18-29-16-10-12-22-33(29)31/h10-23,28,35,39H,8-9,24-27H2,1-7H3,(H,43,47)(H2,42,44,50)/t28-,35-/m0/s1
InChIKeyWVSPISRERJSUQX-WJVKJDHCSA-N
XLogP5.67
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.90
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate (CID 67088249) is tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate is CCOC(OCC)[C@H](C)N(Cc1cccc2ccccc12)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)NCc1cccc2ccccc12.
What is the InChIKey of tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate?
The InChIKey is WVSPISRERJSUQX-WJVKJDHCSA-N. The full InChI is InChI=1S/C41H53N5O7/c1-8-51-39(52-9-2)28(3)46(26-32-21-15-19-30-17-11-13-23-34(30)32)38(49)35(24-37(48)53-41(4,5)6)43-36(47)27-45(7)44-40(50)42-25-31-20-14-18-29-16-10-12-22-33(29)31/h10-23,28,35,39H,8-9,24-27H2,1-7H3,(H,43,47)(H2,42,44,50)/t28-,35-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate?
tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate has a molecular weight of 727.90 g/mol, XLogP of 5.67, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate is sourced from PubChem (CID 67088249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).